1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide

C20H25BrN2O — CID 146109935

IUPAC1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide
SMILESCCCCn1c[n+](CCCOc2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C20H25N2O.BrH/c1-2-3-14-21-17-22(20-13-8-7-12-19(20)21)15-9-16-23-18-10-5-4-6-11-18;/h4-8,10-13,17H,2-3,9,14-16H2,1H3;1H/q+1;/p-1
InChIKeyIAUOMMYQNTVNHM-UHFFFAOYSA-M
MW389.34 g/mol
LogP1.20
Rot. Bonds8

About 1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide

1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide (PubChem CID 146109935) has the molecular formula C20H25BrN2O and a molecular weight of 389.34 g/mol. Its IUPAC name is 1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide.

Molecular Properties

Compound Name1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide
PubChem CID146109935
Molecular FormulaC20H25BrN2O
Molecular Weight389.34 g/mol
Exact Mass388.12
IUPAC Name1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide
SMILESCCCCn1c[n+](CCCOc2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C20H25N2O.BrH/c1-2-3-14-21-17-22(20-13-8-7-12-19(20)21)15-9-16-23-18-10-5-4-6-11-18;/h4-8,10-13,17H,2-3,9,14-16H2,1H3;1H/q+1;/p-1
InChIKeyIAUOMMYQNTVNHM-UHFFFAOYSA-M
XLogP1.20
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium
CID 91885874
1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
CID 139045132
1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 66554090
1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride
CID 10344414
1-butyl-3-methylbenzimidazol-3-ium bromide
CID 87786122
1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide
CID 146109937
1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
CID 91824736
1-butyl-3-[[(2R)-2-methylbutoxy]methyl]benzimidazol-3-ium
CID 124680137
3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide
CID 89440320
3-(3-propylbenzimidazol-3-ium-1-yl)propanenitrile bromide
CID 11109157
1-[4-(benzimidazol-1-yl)butyl]-3-[3-[3-[4-(benzimidazol-1-yl)butyl]benzimidazol-1-ium-1-yl]propyl]benzimidazol-3-ium
CID 11693606

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide?
The IUPAC name of 1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide (CID 146109935) is 1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide.
What is the SMILES notation for 1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide?
The canonical SMILES for 1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide is CCCCn1c[n+](CCCOc2ccccc2)c2ccccc21.[Br-].
What is the InChIKey of 1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide?
The InChIKey is IAUOMMYQNTVNHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25N2O.BrH/c1-2-3-14-21-17-22(20-13-8-7-12-19(20)21)15-9-16-23-18-10-5-4-6-11-18;/h4-8,10-13,17H,2-3,9,14-16H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide?
1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide has a molecular weight of 389.34 g/mol, XLogP of 1.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide is sourced from PubChem (CID 146109935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).