1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium

C35H61N2+ — CID 87897495

IUPAC1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1CCCCCCCCCCC
InChIInChI=1S/C35H61N2/c1-3-5-7-9-11-13-14-15-17-19-21-26-30-36-31-32-37(33-34-27-23-22-24-28-34)35(36)29-25-20-18-16-12-10-8-6-4-2/h22-24,27-28,31-32H,3-21,25-26,29-30,33H2,1-2H3/q+1
InChIKeyYDMWIQSNBLDGOB-UHFFFAOYSA-N
MW509.89 g/mol
LogP10.60
Rot. Bonds25

About 1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium

1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium (PubChem CID 87897495) has the molecular formula C35H61N2+ and a molecular weight of 509.89 g/mol. Its IUPAC name is 1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium
PubChem CID87897495
Molecular FormulaC35H61N2+
Molecular Weight509.89 g/mol
Exact Mass509.48
IUPAC Name1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1CCCCCCCCCCC
InChIInChI=1S/C35H61N2/c1-3-5-7-9-11-13-14-15-17-19-21-26-30-36-31-32-37(33-34-27-23-22-24-28-34)35(36)29-25-20-18-16-12-10-8-6-4-2/h22-24,27-28,31-32H,3-21,25-26,29-30,33H2,1-2H3/q+1
InChIKeyYDMWIQSNBLDGOB-UHFFFAOYSA-N
XLogP10.60
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.89
LogP ≤ 510.60
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 1-benzyl-3-tetradecyl-2-undecylimidazol-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-2-decyl-3-dodecylimidazol-1-ium
CID 87806376
1-benzyl-2-octyl-3-undecylimidazol-1-ium
CID 87895747
1-benzyl-2-nonadecyl-3-nonylimidazol-1-ium
CID 87807239
1-benzyl-3-octadecyl-2-undecylimidazol-1-ium
CID 87895917
1-benzyl-2-pentadecyl-3-tridecylimidazol-1-ium
CID 87808948
1-benzyl-3-decyl-2-tridecylimidazol-1-ium
CID 87810307
1-benzyl-3-pentyl-2-tridecylimidazol-1-ium
CID 87808178
1-benzyl-3-butyl-2-hexylimidazol-1-ium
CID 87809979
1-benzyl-2-dodecyl-3-propylimidazol-1-ium
CID 87809010
1-benzyl-2-ethyl-3-tridecylimidazol-1-ium
CID 87896717
1-benzyl-2-ethyl-3-octadecylimidazol-1-ium
CID 87805529
1-decyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87896740

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium?
The IUPAC name of 1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium (CID 87897495) is 1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium?
The canonical SMILES for 1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium is CCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1CCCCCCCCCCC.
What is the InChIKey of 1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium?
The InChIKey is YDMWIQSNBLDGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61N2/c1-3-5-7-9-11-13-14-15-17-19-21-26-30-36-31-32-37(33-34-27-23-22-24-28-34)35(36)29-25-20-18-16-12-10-8-6-4-2/h22-24,27-28,31-32H,3-21,25-26,29-30,33H2,1-2H3/q+1.
What are the key properties of 1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium?
1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium has a molecular weight of 509.89 g/mol, XLogP of 10.60, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium is sourced from PubChem (CID 87897495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).