Compound C33H31N9O15S

2-(4-ethoxyphenyl)sulfanyl-3-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium;bis(2,4,6-trinitrophenolate)

CAS: 13451-94-0

Molecular Formula	`C33H31N9O15S`
Molecular Weight	825.7 g/mol
Topological Polar Surface Area	380.0 A2
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	16
Rotatable Bonds	7
Exact Mass	825.166
Heavy Atoms	58
Complexity	715.0

Chemical Identifiers

CAS Number	13451-94-0
SMILES	`CCOC1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3N2)CC[NH+]4CCCC4.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]`
InChIKey	`BHUNTJHRMPBQFW-UHFFFAOYSA-N`

📖 Product Overview

Compound C33H31N9O15S (CAS: 13451-94-0) is a chemical compound with molecular formula C33H31N9O15S and molecular weight 825.7 g/mol. Its IUPAC systematic name is 2-(4-ethoxyphenyl)sulfanyl-3-(2-pyrrolidin-1-ium-1-ylethyl)-1H-benzimidazol-3-ium;bis(2,4,6-trinitrophenolate). Topological Polar Surface Area 380.0 A2 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 16 Rotatable Bonds 7 Exact Mass 825.166 Heavy Atoms 58 Complexity 715.0 InChI Key: BHUNTJHRMPBQFW-UHFFFAOYSA-N. SMILES: CCOC1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3N2)CC[NH+]4CCCC4.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-].

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