Compound C35H37N9O14S

2-[2-(4-butan-2-ylphenyl)sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl-diethylazanium;bis(2,4,6-trinitrophenolate)

CAS: 5524-98-1

Molecular Formula	`C35H37N9O14S`
Molecular Weight	839.8 g/mol
Topological Polar Surface Area	370.0 A2
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	15
Rotatable Bonds	9
Exact Mass	839.2181
Heavy Atoms	59
Complexity	711.0

Chemical Identifiers

CAS Number	5524-98-1
SMILES	`CCC(C)C1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3N2)CC[NH+](CC)CC.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	`WZEOAHUYVUQWOI-UHFFFAOYSA-N`

📖 Product Overview

Compound C35H37N9O14S (CAS: 5524-98-1) is a chemical compound with molecular formula C35H37N9O14S and molecular weight 839.8 g/mol. Its IUPAC systematic name is 2-[2-(4-butan-2-ylphenyl)sulfanyl-3H-benzimidazol-1-ium-1-yl]ethyl-diethylazanium;bis(2,4,6-trinitrophenolate). Topological Polar Surface Area 370.0 A2 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 15 Rotatable Bonds 9 Exact Mass 839.2181 Heavy Atoms 59 Complexity 711.0 InChI Key: WZEOAHUYVUQWOI-UHFFFAOYSA-N. SMILES: CCC(C)C1=CC=C(C=C1)SC2=[N+](C3=CC=CC=C3N2)CC[NH+](CC)CC.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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