GRADE & PURITY ≥98%(N)

Synonyms

T72659 | MFCD10686652 | UNII-87YX4BD507 | Q27269859 | Spermine Phosphate Hexahydrate | Spermine diphosphate hexahydrate | SperminePhosphateHexahydrate | 1,4-Butanediamine, N,N'-bis(3-aminopropyl)-, phosphate (1:2), hexahydrate | Spermine diphosphate hexah

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

T72659 | MFCD10686652 | UNII-87YX4BD507 | Q27269859 | Spermine Phosphate Hexahydrate | Spermine diphosphate hexahydrate | SperminePhosphateHexahydrate | 1, 4-Butanediamine, N, N'-bis(3-aminopropyl)-, phosphate (1:2), hexahydrate | Spermine diphosphate hexah

Specifications & Purity

≥98%(N)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(N)

Names and Identifiers

• Canonical Smiles: C(CCNCCCN)CNCCCN.O.O.O.O.O.O.OP(=O)(O)O.OP(=O)(O)O
• IUPAC Name: N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphoric acid;hexahydrate
• InChIKey: WMFKFCJIERGVIW-UHFFFAOYSA-N
• INCHI: 1S/C10H26N4.2H3O4P.6H2O/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;2*1-5(2,3)4;;;;;;/h13-14H,1-12H2;2*(H3,1,2,3,4);6*1H2
• Isomeric SMILES: C(CCNCCCN)CNCCCN.O.O.O.O.O.O.OP(=O)(O)O.OP(=O)(O)O
• PubChem CID: 57358275
• Molecular Weight: 398.33
• Reaxy-Rn: 8173926

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphoric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic phosphoric acids and derivatives
• Alternative Parents: Dialkylamines Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic phosphoric acid derivative - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof.
• 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

• Solubility: Insoluble in water
• Molecular Weight: 506.420 g/mol
• Hydrogen Bond Donor Count: 16
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 11
• Exact Mass: 506.233 Da
• Monoisotopic Mass: 506.233 Da
• Topological Polar Surface Area: 238.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 136.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 9

XLogP3