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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Synopsis

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Chemistry

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Also known as: Schembl324731, Db-042498

Molecular Formula

C₂₃H₄₂ClN

Molecular Weight

368.0 g/mol

InChI Key

QLJLZLWGHOGCMR-UHFFFAOYSA-M

1 2D Structure

Methyl Dodecyl Benzyl Trimethyl Ammonium Chloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl-dimethyl-tetradecan-2-ylazanium;chloride

2.1.2 InChI

InChI=1S/C23H42N.ClH/c1-5-6-7-8-9-10-11-12-13-15-18-22(2)24(3,4)21-23-19-16-14-17-20-23;/h14,16-17,19-20,22H,5-13,15,18,21H2,1-4H3;1H/q+1;/p-1

2.1.3 InChI Key

QLJLZLWGHOGCMR-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CCCCCCCCCCCCC(C)[N+](C)(C)CC1=CC=CC=C1.[Cl-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl324731

2. Db-042498

2.3 Create Date

2011-10-30

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₄₂ClN
Molecular Weight	368.0 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	14
Exact Mass	367.3005780 g/mol
Monoisotopic Mass	367.3005780 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	278
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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Methyl Dodecyl Benzyl Trimethyl Ammonium Chloride

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