1-benzyl-3-hexadecyl-4-methylimidazol-1-ium

C27H45N2+ — CID 123734867

IUPAC1-benzyl-3-hexadecyl-4-methylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCn1c[n+](Cc2ccccc2)cc1C
InChIInChI=1S/C27H45N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29-25-28(23-26(29)2)24-27-20-17-16-18-21-27/h16-18,20-21,23,25H,3-15,19,22,24H2,1-2H3/q+1
InChIKeyXMKLSFRZVWKVKA-UHFFFAOYSA-N
MW397.67 g/mol
LogP7.61
Rot. Bonds17

About 1-benzyl-3-hexadecyl-4-methylimidazol-1-ium

1-benzyl-3-hexadecyl-4-methylimidazol-1-ium (PubChem CID 123734867) has the molecular formula C27H45N2+ and a molecular weight of 397.67 g/mol. Its IUPAC name is 1-benzyl-3-hexadecyl-4-methylimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-hexadecyl-4-methylimidazol-1-ium
PubChem CID123734867
Molecular FormulaC27H45N2+
Molecular Weight397.67 g/mol
Exact Mass397.36
IUPAC Name1-benzyl-3-hexadecyl-4-methylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCn1c[n+](Cc2ccccc2)cc1C
InChIInChI=1S/C27H45N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29-25-28(23-26(29)2)24-27-20-17-16-18-21-27/h16-18,20-21,23,25H,3-15,19,22,24H2,1-2H3/q+1
InChIKeyXMKLSFRZVWKVKA-UHFFFAOYSA-N
XLogP7.61
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.67
LogP ≤ 57.61
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-hexadecyl-4-methylimidazol-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-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
1-benzyl-2-ethyl-3-tridecylimidazol-1-ium
CID 87896717
1-benzyl-2-ethyl-3-octadecylimidazol-1-ium
CID 87805529
4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride
CID 146109962
2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium
CID 71739540
1-benzyl-2-decyl-3-dodecylimidazol-1-ium
CID 87806376
1-benzyl-2-nonadecyl-3-nonylimidazol-1-ium
CID 87807239
1-benzyl-2-octyl-3-undecylimidazol-1-ium
CID 87895747
1-benzyl-3-octadecyl-2-undecylimidazol-1-ium
CID 87895917
1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87816507
1,2-dibenzyl-3-heptadecylimidazol-1-ium
CID 87808103

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-hexadecyl-4-methylimidazol-1-ium?
The IUPAC name of 1-benzyl-3-hexadecyl-4-methylimidazol-1-ium (CID 123734867) is 1-benzyl-3-hexadecyl-4-methylimidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-hexadecyl-4-methylimidazol-1-ium?
The canonical SMILES for 1-benzyl-3-hexadecyl-4-methylimidazol-1-ium is CCCCCCCCCCCCCCCCn1c[n+](Cc2ccccc2)cc1C.
What is the InChIKey of 1-benzyl-3-hexadecyl-4-methylimidazol-1-ium?
The InChIKey is XMKLSFRZVWKVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29-25-28(23-26(29)2)24-27-20-17-16-18-21-27/h16-18,20-21,23,25H,3-15,19,22,24H2,1-2H3/q+1.
What are the key properties of 1-benzyl-3-hexadecyl-4-methylimidazol-1-ium?
1-benzyl-3-hexadecyl-4-methylimidazol-1-ium has a molecular weight of 397.67 g/mol, XLogP of 7.61, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hexadecyl-4-methylimidazol-1-ium is sourced from PubChem (CID 123734867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).