1,1,2-Trimethyl-3-(4-sulfobutyl)benz[e]indolium, inner salt - ≥98% , CAS No.63149-24-6

CAS: 63149-24-6 Cat. No.: T695533 Molecular Weight: 345.46 EC Number: 263-961-7

GRADE & PURITY ≥98%

Synonyms

1,1,2-Trimethyl-3-(4-sulfobutyl)-1H-benz[e]indolium hydroxide, inner salt | 1-(4-Sulfobutyl)-2,3,3-trimethyl-4,5-benzindolium, inner salt | 4-(1,1,2-Trimethyl-1H-benzo[e]indolium-3-yl)-1-butanesulfonate | 4-(1,1,2-Trimethyl-1H-benzo[e]indol-3-ium-3-yl)but

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

1,1,2-Trimethyl-3-(4-sulfonatobutyl)-1H-benzo[e]indol-3-ium (1,1,2-Trimethyl-3-(4-sulphonatobutyl)-1H-benz(e)indolium) is a metal-organic framework (MOF).

Specifications

Synonyms

1, 1, 2-Trimethyl-3-(4-sulfobutyl)-1H-benz[e]indolium hydroxide, inner salt | 1-(4-Sulfobutyl)-2, 3, 3-trimethyl-4, 5-benzindolium, inner salt | 4-(1, 1, 2-Trimethyl-1H-benzo[e]indolium-3-yl)-1-butanesulfonate | 4-(1, 1, 2-Trimethyl-1H-benzo[e]indol-3-ium-3-yl)but

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=[N+](C2=C(C1(C)C)C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-]
• IUPAC Name: 4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate
• InChIKey: GJCURKVOCXJAIV-UHFFFAOYSA-N
• INCHI: 1S/C19H23NO3S/c1-14-19(2,3)18-16-9-5-4-8-15(16)10-11-17(18)20(14)12-6-7-13-24(21,22)23/h4-5,8-11H,6-7,12-13H2,1-3H3
• Isomeric SMILES: CC1=[N+](C2=C(C1(C)C)C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-]
• Alternate CAS: 63149-24-6
• Molecular Weight: 345.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: 3-alkylindoles Sulfonyls Organosulfonic acids Alkanesulfonic acids Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - 3-alkylindole - Indole or derivatives - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

• Sensitivity: Air sensitive
• Molecular Weight: 345.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 345.14 Da
• Monoisotopic Mass: 345.14 Da
• Topological Polar Surface Area: 68.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 589.000
• 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: 1