1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium

C17H18BrN2+ — CID 102494246

IUPAC1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium
SMILESBrCCCn1c[n+](Cc2ccccc2)c2ccccc21
InChIInChI=1S/C17H18BrN2/c18-11-6-12-19-14-20(13-15-7-2-1-3-8-15)17-10-5-4-9-16(17)19/h1-5,7-10,14H,6,11-13H2/q+1
InChIKeyIJKZOXYZHVIVLZ-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.76
Rot. Bonds5

About 1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium

1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium (PubChem CID 102494246) has the molecular formula C17H18BrN2+ and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium
PubChem CID102494246
Molecular FormulaC17H18BrN2+
Molecular Weight330.25 g/mol
Exact Mass329.06
IUPAC Name1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium
SMILESBrCCCn1c[n+](Cc2ccccc2)c2ccccc21
InChIInChI=1S/C17H18BrN2/c18-11-6-12-19-14-20(13-15-7-2-1-3-8-15)17-10-5-4-9-16(17)19/h1-5,7-10,14H,6,11-13H2/q+1
InChIKeyIJKZOXYZHVIVLZ-UHFFFAOYSA-N
XLogP3.76
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium
CID 91885874
1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784
1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide
CID 146109937
1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
CID 91824736
1-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium
CID 89148638
1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium
CID 102220583
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide
CID 11222161
1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 66554090
1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium
CID 10763663
1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
CID 5163464
1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium
CID 5139962

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium?
The IUPAC name of 1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium (CID 102494246) is 1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium?
The canonical SMILES for 1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium is BrCCCn1c[n+](Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium?
The InChIKey is IJKZOXYZHVIVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN2/c18-11-6-12-19-14-20(13-15-7-2-1-3-8-15)17-10-5-4-9-16(17)19/h1-5,7-10,14H,6,11-13H2/q+1.
What are the key properties of 1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium?
1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium has a molecular weight of 330.25 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium is sourced from PubChem (CID 102494246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).