2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium

C40H71N2+ — CID 87896411

IUPAC2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCC)c1Cc1ccccc1
InChIInChI=1S/C40H71N2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35-42-37-36-41(40(42)38-39-32-28-27-29-33-39)34-30-25-23-21-14-12-10-8-6-4-2/h27-29,32-33,36-37H,3-26,30-31,34-35,38H2,1-2H3/q+1
InChIKeyCZYQHQBINPQJBN-UHFFFAOYSA-N
MW580.02 g/mol
LogP12.55
Rot. Bonds30

About 2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium

2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium (PubChem CID 87896411) has the molecular formula C40H71N2+ and a molecular weight of 580.02 g/mol. Its IUPAC name is 2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium.

Molecular Properties

Compound Name2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium
PubChem CID87896411
Molecular FormulaC40H71N2+
Molecular Weight580.02 g/mol
Exact Mass579.56
IUPAC Name2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCC)c1Cc1ccccc1
InChIInChI=1S/C40H71N2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35-42-37-36-41(40(42)38-39-32-28-27-29-33-39)34-30-25-23-21-14-12-10-8-6-4-2/h27-29,32-33,36-37H,3-26,30-31,34-35,38H2,1-2H3/q+1
InChIKeyCZYQHQBINPQJBN-UHFFFAOYSA-N
XLogP12.55
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.02
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-benzyl-1-dodecyl-3-octadecylimidazol-3-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

2-benzyl-1-tridecyl-3-undecylimidazol-3-ium
CID 87809658
2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium
CID 87807108
2-benzyl-1-heptadecyl-3-pentylimidazol-3-ium
CID 87807957
2-benzyl-1-heptyl-3-octylimidazol-1-ium
CID 87807443
2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium
CID 87811086
2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium
CID 87805726
2-benzyl-1-dodecyl-3-undecylimidazol-3-ium
CID 87808945
2-benzyl-1-hexyl-3-pentylimidazol-3-ium
CID 87809079
2-benzyl-1-butyl-3-undecylimidazol-3-ium
CID 87809585
2-benzyl-1-butyl-3-hexadecylimidazol-3-ium
CID 87809247
1,2-dibenzyl-3-heptadecylimidazol-1-ium
CID 87808103
1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium
CID 87809209

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium?
The IUPAC name of 2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium (CID 87896411) is 2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium.
What is the SMILES notation for 2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium?
The canonical SMILES for 2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium is CCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCC)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium?
The InChIKey is CZYQHQBINPQJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H71N2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35-42-37-36-41(40(42)38-39-32-28-27-29-33-39)34-30-25-23-21-14-12-10-8-6-4-2/h27-29,32-33,36-37H,3-26,30-31,34-35,38H2,1-2H3/q+1.
What are the key properties of 2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium?
2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium has a molecular weight of 580.02 g/mol, XLogP of 12.55, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium is sourced from PubChem (CID 87896411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).