N-[12-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]dodecanoyl]-sphinganine - ≥98% , CAS No.474943-05-0

CAS: 474943-05-0 Cat. No.: N130254 Molecular Weight: 661.915 PubChem CID: 71311688

GRADE & PURITY ≥98%

Synonyms

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide | C12-NBD Sphinganine | HY-141577 | DTXSID201347817 | C-12 NBD-dihydro-Ceramide | N-[12-[(7-Nitro-2-1,3-benzoxadiazol-4-yl)amino]dodecanoyl]-sphinganine | N-(

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

C12-Sphinganine is an active derivative of sphinganine (dihydrosphingosine), with C12 being the number of carbon atoms in the acyl residue. C12-NBD Sphinganine is an omega fatty acid labeled fluorescent sphingolipid

Specifications

Synonyms

N-[(2S, 3R)-1, 3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2, 1, 3-benzoxadiazol-7-yl)amino]dodecanamide | C12-NBD Sphinganine | HY-141577 | DTXSID201347817 | C-12 NBD-dihydro-Ceramide | N-[12-[(7-Nitro-2-1, 3-benzoxadiazol-4-yl)amino]dodecanoyl]-sphinganine | N-(

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC(C(CO)NC(=O)CCCCCCCCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O
• IUPAC Name: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
• InChIKey: STPDREBSVHTICB-CQTOTRCISA-N
• INCHI: 1S/C36H63N5O6/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-33(43)31(29-42)38-34(44)25-22-19-16-13-11-14-17-20-23-28-37-30-26-27-32(41(45)46)36-35(30)39-47-40-36/h26-27,31,33,37,42-43H,2-25,28-29H2,1H3,(H,38,44)/t31-,33+/m0/s1
• Isomeric SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-])O
• PubChem CID: 71311688
• Molecular Weight: 661.915

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Sphingolipids
      • Subclass Ceramides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Sphingolipids
• Subclass: Ceramides
• Intermediate Tree Nodes: Not available
• Direct Parent: Ceramides
• Alternative Parents: Benzoxadiazoles Nitroaromatic compounds Secondary alkylarylamines Benzenoids N-acyl amines Furazans Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic zwitterions Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Ceramide - Benzoxadiazole - Nitroaromatic compound - Secondary aliphatic/aromatic amine - Fatty amide - N-acyl-amine - Benzenoid - Fatty acyl - Heteroaromatic compound - Azole - Furazan - Oxadiazole - Organic nitro compound - Carboxamide group - C-nitro compound - Amino acid or derivatives - Secondary alcohol - Secondary carboxylic acid amide - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Secondary amine - Amine - Hydrocarbon derivative - Alcohol - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic salt - Primary alcohol - Organic zwitterion - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 661.900 g/mol
• XLogP3: 11.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 30
• Exact Mass: 661.478 Da
• Monoisotopic Mass: 661.478 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 787.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1