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

C26H37N2O+ — CID 5163464

IUPAC1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
SMILESCCCCCCCCCCCOCn1c[n+](Cc2ccccc2)c2ccccc21
InChIInChI=1S/C26H37N2O/c1-2-3-4-5-6-7-8-9-15-20-29-23-28-22-27(21-24-16-11-10-12-17-24)25-18-13-14-19-26(25)28/h10-14,16-19,22H,2-9,15,20-21,23H2,1H3/q+1
InChIKeySWCKKRRNPJUVJO-UHFFFAOYSA-N
MW393.60 g/mol
LogP6.48
Rot. Bonds14

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

1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium (PubChem CID 5163464) has the molecular formula C26H37N2O+ and a molecular weight of 393.60 g/mol. Its IUPAC name is 1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
PubChem CID5163464
Molecular FormulaC26H37N2O+
Molecular Weight393.60 g/mol
Exact Mass393.29
IUPAC Name1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
SMILESCCCCCCCCCCCOCn1c[n+](Cc2ccccc2)c2ccccc21
InChIInChI=1S/C26H37N2O/c1-2-3-4-5-6-7-8-9-15-20-29-23-28-22-27(21-24-16-11-10-12-17-24)25-18-13-14-19-26(25)28/h10-14,16-19,22H,2-9,15,20-21,23H2,1H3/q+1
InChIKeySWCKKRRNPJUVJO-UHFFFAOYSA-N
XLogP6.48
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.60
LogP ≤ 56.48
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-(undecoxymethyl)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-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium
CID 10763663
1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride
CID 10432878
1-butyl-3-(hexadecoxymethyl)benzimidazol-3-ium chloride
CID 10344414
1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium
CID 118796414
1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium
CID 91885874
1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784
1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
CID 91824736
1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide
CID 146109937
[1-benzyl-3-(octoxymethyl)imidazol-1-ium-2-yl]-diphenylmethanol chloride
CID 44889468
1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium
CID 102494246
[1-benzyl-3-(dodecoxymethyl)benzimidazol-1-ium-2-yl]-phenylmethanol
CID 3654215

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium?
The IUPAC name of 1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium (CID 5163464) is 1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium?
The canonical SMILES for 1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium is CCCCCCCCCCCOCn1c[n+](Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium?
The InChIKey is SWCKKRRNPJUVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N2O/c1-2-3-4-5-6-7-8-9-15-20-29-23-28-22-27(21-24-16-11-10-12-17-24)25-18-13-14-19-26(25)28/h10-14,16-19,22H,2-9,15,20-21,23H2,1H3/q+1.
What are the key properties of 1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium?
1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium has a molecular weight of 393.60 g/mol, XLogP of 6.48, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium is sourced from PubChem (CID 5163464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).