2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium

C43H77N2+ — CID 87811086

IUPAC2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCC)c1Cc1ccccc1
InChIInChI=1S/C43H77N2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-38-45-40-39-44(43(45)41-42-35-31-30-32-36-42)37-33-28-26-24-22-20-16-14-12-10-8-6-4-2/h30-32,35-36,39-40H,3-29,33-34,37-38,41H2,1-2H3/q+1
InChIKeyZTAXFSODGLXAGB-UHFFFAOYSA-N
MW622.10 g/mol
LogP13.72
Rot. Bonds33

About 2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium

2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium (PubChem CID 87811086) has the molecular formula C43H77N2+ and a molecular weight of 622.10 g/mol. Its IUPAC name is 2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium.

Molecular Properties

Compound Name2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium
PubChem CID87811086
Molecular FormulaC43H77N2+
Molecular Weight622.10 g/mol
Exact Mass621.61
IUPAC Name2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCC)c1Cc1ccccc1
InChIInChI=1S/C43H77N2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-38-45-40-39-44(43(45)41-42-35-31-30-32-36-42)37-33-28-26-24-22-20-16-14-12-10-8-6-4-2/h30-32,35-36,39-40H,3-29,33-34,37-38,41H2,1-2H3/q+1
InChIKeyZTAXFSODGLXAGB-UHFFFAOYSA-N
XLogP13.72
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.10
LogP ≤ 513.72
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'}

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Related Compounds

2-benzyl-1-tridecyl-3-undecylimidazol-3-ium
CID 87809658
2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium
CID 87896411
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-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-octadecyl-3-pentadecylimidazol-3-ium?
The IUPAC name of 2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium (CID 87811086) is 2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium.
What is the SMILES notation for 2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium?
The canonical SMILES for 2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium is CCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCC)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium?
The InChIKey is ZTAXFSODGLXAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H77N2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-38-45-40-39-44(43(45)41-42-35-31-30-32-36-42)37-33-28-26-24-22-20-16-14-12-10-8-6-4-2/h30-32,35-36,39-40H,3-29,33-34,37-38,41H2,1-2H3/q+1.
What are the key properties of 2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium?
2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium has a molecular weight of 622.10 g/mol, XLogP of 13.72, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium is sourced from PubChem (CID 87811086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).