1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine

C26H30N3O2+ — CID 123132589

IUPAC1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine
SMILESCc1ccc(OCCC[n+]2c(N)n(CCCOc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C26H29N3O2/c1-21-13-15-23(16-14-21)31-20-8-18-29-25-12-6-5-11-24(25)28(26(29)27)17-7-19-30-22-9-3-2-4-10-22/h2-6,9-16,27H,7-8,17-20H2,1H3/p+1
InChIKeyRZSQFKZCTJVIOF-UHFFFAOYSA-O
MW416.55 g/mol
LogP4.76
Rot. Bonds10

About 1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine

1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine (PubChem CID 123132589) has the molecular formula C26H30N3O2+ and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine.

Molecular Properties

Compound Name1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine
PubChem CID123132589
Molecular FormulaC26H30N3O2+
Molecular Weight416.55 g/mol
Exact Mass416.23
IUPAC Name1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine
SMILESCc1ccc(OCCC[n+]2c(N)n(CCCOc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C26H29N3O2/c1-21-13-15-23(16-14-21)31-20-8-18-29-25-12-6-5-11-24(25)28(26(29)27)17-7-19-30-22-9-3-2-4-10-22/h2-6,9-16,27H,7-8,17-20H2,1H3/p+1
InChIKeyRZSQFKZCTJVIOF-UHFFFAOYSA-O
XLogP4.76
TPSA53.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine bromide
CID 44659633
1-[(2-methylphenyl)methyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine chloride
CID 163331868
1-[3-(4-bromophenoxy)propyl]-3-(2-phenylethyl)benzimidazol-1-ium-2-amine chloride
CID 163331965
1-(2-phenoxyethyl)-3-(2-phenylethyl)benzimidazol-3-ium-2-amine
CID 6961698
1-(3-phenoxypropyl)-3-prop-2-enylbenzimidazol-1-ium-2-amine chloride
CID 163331869
1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine
CID 7308203
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-[3-(4-methylphenoxy)propyl]-2-(phenoxymethyl)benzimidazole
CID 5201852
1-[2-(diethylamino)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine bromide
CID 163331972
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-1-ium-2-amine
CID 2243537
1-[2-amino-3-[(4-methylphenyl)methyl]benzimidazol-3-ium-1-yl]-3-phenoxypropan-2-ol
CID 5128349

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine?
The IUPAC name of 1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine (CID 123132589) is 1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine.
What is the SMILES notation for 1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine?
The canonical SMILES for 1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine is Cc1ccc(OCCC[n+]2c(N)n(CCCOc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine?
The InChIKey is RZSQFKZCTJVIOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N3O2/c1-21-13-15-23(16-14-21)31-20-8-18-29-25-12-6-5-11-24(25)28(26(29)27)17-7-19-30-22-9-3-2-4-10-22/h2-6,9-16,27H,7-8,17-20H2,1H3/p+1.
What are the key properties of 1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine?
1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine has a molecular weight of 416.55 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenoxy)propyl]-3-(3-phenoxypropyl)benzimidazol-1-ium-2-amine is sourced from PubChem (CID 123132589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).