1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide

C13H18Br2N2 — CID 166643201

IUPAC1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide
SMILESCc1n(CCCCBr)c2ccccc2[n+]1C.[Br-]
InChIInChI=1S/C13H18BrN2.BrH/c1-11-15(2)12-7-3-4-8-13(12)16(11)10-6-5-9-14;/h3-4,7-8H,5-6,9-10H2,1-2H3;1H/q+1;/p-1
InChIKeyCZMVSZJJBDYXLE-UHFFFAOYSA-M
MW362.11 g/mol
LogP-0.05
Rot. Bonds4

About 1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide

1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide (PubChem CID 166643201) has the molecular formula C13H18Br2N2 and a molecular weight of 362.11 g/mol. Its IUPAC name is 1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide.

Molecular Properties

Compound Name1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide
PubChem CID166643201
Molecular FormulaC13H18Br2N2
Molecular Weight362.11 g/mol
Exact Mass359.98
IUPAC Name1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide
SMILESCc1n(CCCCBr)c2ccccc2[n+]1C.[Br-]
InChIInChI=1S/C13H18BrN2.BrH/c1-11-15(2)12-7-3-4-8-13(12)16(11)10-6-5-9-14;/h3-4,7-8H,5-6,9-10H2,1-2H3;1H/q+1;/p-1
InChIKeyCZMVSZJJBDYXLE-UHFFFAOYSA-M
XLogP-0.05
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.11
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium
CID 163944385
1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide
CID 166643193
1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
CID 21205372
1-[4-(2,3-dimethyl-1H-benzimidazole-1,3-diium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium
CID 166057326
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
1-(4-bromobutyl)-2-methylindole
CID 14785376
2-iodo-1-methyl-3-octylbenzimidazol-1-ium
CID 135045436
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium
CID 153338189
1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate
CID 90928563
5-(4-bromobutyl)phenanthridin-6-one
CID 19382417
1-(2,3-dimethylbenzimidazol-3-ium-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 15992180
1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium
CID 15499449

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide?
The IUPAC name of 1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide (CID 166643201) is 1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide.
What is the SMILES notation for 1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide?
The canonical SMILES for 1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide is Cc1n(CCCCBr)c2ccccc2[n+]1C.[Br-].
What is the InChIKey of 1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide?
The InChIKey is CZMVSZJJBDYXLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18BrN2.BrH/c1-11-15(2)12-7-3-4-8-13(12)16(11)10-6-5-9-14;/h3-4,7-8H,5-6,9-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide?
1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide has a molecular weight of 362.11 g/mol, XLogP of -0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide is sourced from PubChem (CID 166643201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).