1-docosyl-3-methylbenzimidazol-3-ium bromide

C30H53BrN2 — CID 118561126

IUPAC1-docosyl-3-methylbenzimidazol-3-ium bromide
SMILESCCCCCCCCCCCCCCCCCCCCCCn1c[n+](C)c2ccccc21.[Br-]
InChIInChI=1S/C30H53N2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-32-28-31(2)29-25-22-23-26-30(29)32;/h22-23,25-26,28H,3-21,24,27H2,1-2H3;1H/q+1;/p-1
InChIKeyJASIESXMEGNUKM-UHFFFAOYSA-M
MW521.67 g/mol
LogP6.29
Rot. Bonds21

About 1-docosyl-3-methylbenzimidazol-3-ium bromide

1-docosyl-3-methylbenzimidazol-3-ium bromide (PubChem CID 118561126) has the molecular formula C30H53BrN2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 1-docosyl-3-methylbenzimidazol-3-ium bromide.

Molecular Properties

Compound Name1-docosyl-3-methylbenzimidazol-3-ium bromide
PubChem CID118561126
Molecular FormulaC30H53BrN2
Molecular Weight521.67 g/mol
Exact Mass520.34
IUPAC Name1-docosyl-3-methylbenzimidazol-3-ium bromide
SMILESCCCCCCCCCCCCCCCCCCCCCCn1c[n+](C)c2ccccc21.[Br-]
InChIInChI=1S/C30H53N2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-32-28-31(2)29-25-22-23-26-30(29)32;/h22-23,25-26,28H,3-21,24,27H2,1-2H3;1H/q+1;/p-1
InChIKeyJASIESXMEGNUKM-UHFFFAOYSA-M
XLogP6.29
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-docosyl-3-methylbenzimidazol-3-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122
1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide
CID 24808790
1-methyl-3-[6-(3-methylbenzimidazol-3-ium-1-yl)hexyl]benzimidazol-1-ium
CID 24809001
1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium
CID 3790184
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium
CID 3815671
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide
CID 126956999
1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
1-methyl-3-propylbenzimidazol-1-ium hexafluorophosphate
CID 139045228
1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
CID 139045132
1-[4-(2,4-dipentylphenoxy)butyl]-3-methylbenzimidazol-3-ium;hydrochloride
CID 126959089
bromomethane;1-ethyl-3-methylbenzimidazol-3-ium
CID 91100213
1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide
CID 13211192

Frequently Asked Questions

What is the IUPAC name of 1-docosyl-3-methylbenzimidazol-3-ium bromide?
The IUPAC name of 1-docosyl-3-methylbenzimidazol-3-ium bromide (CID 118561126) is 1-docosyl-3-methylbenzimidazol-3-ium bromide.
What is the SMILES notation for 1-docosyl-3-methylbenzimidazol-3-ium bromide?
The canonical SMILES for 1-docosyl-3-methylbenzimidazol-3-ium bromide is CCCCCCCCCCCCCCCCCCCCCCn1c[n+](C)c2ccccc21.[Br-].
What is the InChIKey of 1-docosyl-3-methylbenzimidazol-3-ium bromide?
The InChIKey is JASIESXMEGNUKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H53N2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-32-28-31(2)29-25-22-23-26-30(29)32;/h22-23,25-26,28H,3-21,24,27H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-docosyl-3-methylbenzimidazol-3-ium bromide?
1-docosyl-3-methylbenzimidazol-3-ium bromide has a molecular weight of 521.67 g/mol, XLogP of 6.29, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-docosyl-3-methylbenzimidazol-3-ium bromide is sourced from PubChem (CID 118561126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).