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

C23H23N2O+ — CID 91885874

IUPAC1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium
SMILESc1ccc(C[n+]2cn(CCCOc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C23H23N2O/c1-3-10-20(11-4-1)18-25-19-24(22-14-7-8-15-23(22)25)16-9-17-26-21-12-5-2-6-13-21/h1-8,10-15,19H,9,16-18H2/q+1
InChIKeySEXNHSDSNFBNJE-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.45
Rot. Bonds7

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

1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium (PubChem CID 91885874) has the molecular formula C23H23N2O+ and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium
PubChem CID91885874
Molecular FormulaC23H23N2O+
Molecular Weight343.45 g/mol
Exact Mass343.18
IUPAC Name1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium
SMILESc1ccc(C[n+]2cn(CCCOc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C23H23N2O/c1-3-10-20(11-4-1)18-25-19-24(22-14-7-8-15-23(22)25)16-9-17-26-21-12-5-2-6-13-21/h1-8,10-15,19H,9,16-18H2/q+1
InChIKeySEXNHSDSNFBNJE-UHFFFAOYSA-N
XLogP4.45
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.45
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'}

Analyze 1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium
CID 102494246
1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide
CID 146109935
1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784
1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 66554090
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
CID 91824736
1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
CID 5163464
1-benzyl-3-[(3Z,5Z)-7-iodohepta-3,5-dienyl]benzimidazol-1-ium
CID 89148638
2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide
CID 11222161
1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-propan-2-ylphenyl)methyl]benzimidazol-3-ium bromide
CID 127050988
1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium
CID 10763663
1-benzyl-3-phenylbenzimidazol-1-ium bromide
CID 118323118

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium?
The IUPAC name of 1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium (CID 91885874) is 1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium?
The canonical SMILES for 1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium is c1ccc(C[n+]2cn(CCCOc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium?
The InChIKey is SEXNHSDSNFBNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2O/c1-3-10-20(11-4-1)18-25-19-24(22-14-7-8-15-23(22)25)16-9-17-26-21-12-5-2-6-13-21/h1-8,10-15,19H,9,16-18H2/q+1.
What are the key properties of 1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium?
1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium has a molecular weight of 343.45 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium is sourced from PubChem (CID 91885874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).