1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide

C11H13BrN2 — CID 13211192

IUPAC1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide
SMILESC=CCn1c[n+](C)c2ccccc21.[Br-]
InChIInChI=1S/C11H13N2.BrH/c1-3-8-13-9-12(2)10-6-4-5-7-11(10)13;/h3-7,9H,1,8H2,2H3;1H/q+1;/p-1
InChIKeyPHFIEDNSIIUVNI-UHFFFAOYSA-M
MW253.14 g/mol
LogP-1.34
Rot. Bonds2

About 1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide

1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide (PubChem CID 13211192) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide.

Molecular Properties

Compound Name1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide
PubChem CID13211192
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide
SMILESC=CCn1c[n+](C)c2ccccc21.[Br-]
InChIInChI=1S/C11H13N2.BrH/c1-3-8-13-9-12(2)10-6-4-5-7-11(10)13;/h3-7,9H,1,8H2,2H3;1H/q+1;/p-1
InChIKeyPHFIEDNSIIUVNI-UHFFFAOYSA-M
XLogP-1.34
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 5-1.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde
CID 89178950
1-methyl-3-[12-(3-methylbenzimidazol-3-ium-1-yl)dodecyl]benzimidazol-1-ium dibromide
CID 24808790
1-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide
CID 139240998
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium
CID 3815671
1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium
CID 3790184
1-methyl-3-[6-(3-methylbenzimidazol-3-ium-1-yl)hexyl]benzimidazol-1-ium
CID 24809001
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide
CID 126956999
bromomethane;1-ethyl-3-methylbenzimidazol-3-ium
CID 91100213
1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122
1-ethyl-3-methylbenzimidazol-3-ium formate
CID 142755390
1-docosyl-3-methylbenzimidazol-3-ium bromide
CID 118561126
1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium
CID 915028

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide?
The IUPAC name of 1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide (CID 13211192) is 1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide.
What is the SMILES notation for 1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide?
The canonical SMILES for 1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide is C=CCn1c[n+](C)c2ccccc21.[Br-].
What is the InChIKey of 1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide?
The InChIKey is PHFIEDNSIIUVNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13N2.BrH/c1-3-8-13-9-12(2)10-6-4-5-7-11(10)13;/h3-7,9H,1,8H2,2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide?
1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide has a molecular weight of 253.14 g/mol, XLogP of -1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-prop-2-enylbenzimidazol-1-ium bromide is sourced from PubChem (CID 13211192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).