1-benzhydryl-3-butylbenzimidazol-3-ium bromide

C24H25BrN2 — CID 166001673

IUPAC1-benzhydryl-3-butylbenzimidazol-3-ium bromide
SMILESCCCC[n+]1cn(C(c2ccccc2)c2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C24H25N2.BrH/c1-2-3-18-25-19-26(23-17-11-10-16-22(23)25)24(20-12-6-4-7-13-20)21-14-8-5-9-15-21;/h4-17,19,24H,2-3,18H2,1H3;1H/q+1;/p-1
InChIKeyIEEJFFJWIRILGW-UHFFFAOYSA-M
MW421.38 g/mol
LogP2.37
Rot. Bonds6

About 1-benzhydryl-3-butylbenzimidazol-3-ium bromide

1-benzhydryl-3-butylbenzimidazol-3-ium bromide (PubChem CID 166001673) has the molecular formula C24H25BrN2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 1-benzhydryl-3-butylbenzimidazol-3-ium bromide.

Molecular Properties

Compound Name1-benzhydryl-3-butylbenzimidazol-3-ium bromide
PubChem CID166001673
Molecular FormulaC24H25BrN2
Molecular Weight421.38 g/mol
Exact Mass420.12
IUPAC Name1-benzhydryl-3-butylbenzimidazol-3-ium bromide
SMILESCCCC[n+]1cn(C(c2ccccc2)c2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C24H25N2.BrH/c1-2-3-18-25-19-26(23-17-11-10-16-22(23)25)24(20-12-6-4-7-13-20)21-14-8-5-9-15-21;/h4-17,19,24H,2-3,18H2,1H3;1H/q+1;/p-1
InChIKeyIEEJFFJWIRILGW-UHFFFAOYSA-M
XLogP2.37
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride
CID 11234322
1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide
CID 146109935
1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide
CID 25068115
3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide
CID 89440320
1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
CID 139045132
6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide
CID 89439356
1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide
CID 164972447
1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide
CID 122453509
1-[1-benzofuran-2-yl(phenyl)methyl]-3-butyl-2-ethylimidazol-3-ium
CID 71509889
1-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide
CID 139240998
1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium
CID 141373105

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-butylbenzimidazol-3-ium bromide?
The IUPAC name of 1-benzhydryl-3-butylbenzimidazol-3-ium bromide (CID 166001673) is 1-benzhydryl-3-butylbenzimidazol-3-ium bromide.
What is the SMILES notation for 1-benzhydryl-3-butylbenzimidazol-3-ium bromide?
The canonical SMILES for 1-benzhydryl-3-butylbenzimidazol-3-ium bromide is CCCC[n+]1cn(C(c2ccccc2)c2ccccc2)c2ccccc21.[Br-].
What is the InChIKey of 1-benzhydryl-3-butylbenzimidazol-3-ium bromide?
The InChIKey is IEEJFFJWIRILGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25N2.BrH/c1-2-3-18-25-19-26(23-17-11-10-16-22(23)25)24(20-12-6-4-7-13-20)21-14-8-5-9-15-21;/h4-17,19,24H,2-3,18H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzhydryl-3-butylbenzimidazol-3-ium bromide?
1-benzhydryl-3-butylbenzimidazol-3-ium bromide has a molecular weight of 421.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-butylbenzimidazol-3-ium bromide is sourced from PubChem (CID 166001673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).