1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride

C24H25BrClN3O — CID 163331965

IUPAC1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride
SMILESNc1n(CCc2ccccc2)c2ccccc2[n+]1CCCOc1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C24H24BrN3O.ClH/c25-20-11-13-21(14-12-20)29-18-6-16-27-22-9-4-5-10-23(22)28(24(27)26)17-15-19-7-2-1-3-8-19;/h1-5,7-14,26H,6,15-18H2;1H
InChIKeyRZJPFPVYKSRSAD-UHFFFAOYSA-N
MW486.84 g/mol
LogP1.99
Rot. Bonds8

About 1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride

1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride (PubChem CID 163331965) has the molecular formula C24H25BrClN3O and a molecular weight of 486.84 g/mol. Its IUPAC name is 1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride.

Molecular Properties

Compound Name1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride
PubChem CID163331965
Molecular FormulaC24H25BrClN3O
Molecular Weight486.84 g/mol
Exact Mass485.09
IUPAC Name1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride
SMILESNc1n(CCc2ccccc2)c2ccccc2[n+]1CCCOc1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C24H24BrN3O.ClH/c25-20-11-13-21(14-12-20)29-18-6-16-27-22-9-4-5-10-23(22)28(24(27)26)17-15-19-7-2-1-3-8-19;/h1-5,7-14,26H,6,15-18H2;1H
InChIKeyRZJPFPVYKSRSAD-UHFFFAOYSA-N
XLogP1.99
TPSA44.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.84
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine
CID 6961698
1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine
CID 123132589
1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
CID 163331869
1-[2-(4-methoxyphenoxy)ethyl]-3-propylbenzimidazol-3-ium-2-amine
CID 3280118
1-(2-phenoxyethyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
CID 44660355
1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride
CID 163331868
1-ethyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine bromide
CID 44659633
1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide
CID 163331972
2-[2-amino-3-[3-(2-chlorophenoxy)propyl]benzimidazol-3-ium-1-yl]ethyl-diethylazanium
CID 7371915
1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine
CID 2990608
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine
CID 2243537
1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine
CID 7308203

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride?
The IUPAC name of 1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride (CID 163331965) is 1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride.
What is the SMILES notation for 1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride?
The canonical SMILES for 1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride is Nc1n(CCc2ccccc2)c2ccccc2[n+]1CCCOc1ccc(Br)cc1.[Cl-].
What is the InChIKey of 1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride?
The InChIKey is RZJPFPVYKSRSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O.ClH/c25-20-11-13-21(14-12-20)29-18-6-16-27-22-9-4-5-10-23(22)28(24(27)26)17-15-19-7-2-1-3-8-19;/h1-5,7-14,26H,6,15-18H2;1H.
What are the key properties of 1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride?
1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride has a molecular weight of 486.84 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride is sourced from PubChem (CID 163331965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).