1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide

C18H20Br2N2 — CID 146109937

IUPAC1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide
SMILESCCCCn1c[n+](Cc2ccc(Br)cc2)c2ccccc21.[Br-]
InChIInChI=1S/C18H20BrN2.BrH/c1-2-3-12-20-14-21(18-7-5-4-6-17(18)20)13-15-8-10-16(19)11-9-15;/h4-11,14H,2-3,12-13H2,1H3;1H/q+1;/p-1
InChIKeyPGKJHXKBUVMLRD-UHFFFAOYSA-M
MW424.18 g/mol
LogP1.54
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide

1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide (PubChem CID 146109937) has the molecular formula C18H20Br2N2 and a molecular weight of 424.18 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide
PubChem CID146109937
Molecular FormulaC18H20Br2N2
Molecular Weight424.18 g/mol
Exact Mass422.00
IUPAC Name1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide
SMILESCCCCn1c[n+](Cc2ccc(Br)cc2)c2ccccc21.[Br-]
InChIInChI=1S/C18H20BrN2.BrH/c1-2-3-12-20-14-21(18-7-5-4-6-17(18)20)13-15-8-10-16(19)11-9-15;/h4-11,14H,2-3,12-13H2,1H3;1H/q+1;/p-1
InChIKeyPGKJHXKBUVMLRD-UHFFFAOYSA-M
XLogP1.54
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.18
LogP ≤ 51.54
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-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
CID 91824736
1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium
CID 102220583
1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium
CID 102494246
1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 66554090
1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122
1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium
CID 91885874
1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide
CID 146109935
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
CID 5163464
1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium
CID 10763663
1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium
CID 124680137

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide (CID 146109937) is 1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide is CCCCn1c[n+](Cc2ccc(Br)cc2)c2ccccc21.[Br-].
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide?
The InChIKey is PGKJHXKBUVMLRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20BrN2.BrH/c1-2-3-12-20-14-21(18-7-5-4-6-17(18)20)13-15-8-10-16(19)11-9-15;/h4-11,14H,2-3,12-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide?
1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide has a molecular weight of 424.18 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide is sourced from PubChem (CID 146109937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).