1-benzyl-3-octadecyl-2-undecylimidazol-1-ium

C39H69N2+ — CID 87895917

IUPAC1-benzyl-3-octadecyl-2-undecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1CCCCCCCCCCC
InChIInChI=1S/C39H69N2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-30-34-40-35-36-41(37-38-31-27-26-28-32-38)39(40)33-29-24-22-20-12-10-8-6-4-2/h26-28,31-32,35-36H,3-25,29-30,33-34,37H2,1-2H3/q+1
InChIKeyOMRIVCGIOLUEJT-UHFFFAOYSA-N
MW566.00 g/mol
LogP12.16
Rot. Bonds29

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

1-benzyl-3-octadecyl-2-undecylimidazol-1-ium (PubChem CID 87895917) has the molecular formula C39H69N2+ and a molecular weight of 566.00 g/mol. Its IUPAC name is 1-benzyl-3-octadecyl-2-undecylimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-octadecyl-2-undecylimidazol-1-ium
PubChem CID87895917
Molecular FormulaC39H69N2+
Molecular Weight566.00 g/mol
Exact Mass565.55
IUPAC Name1-benzyl-3-octadecyl-2-undecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1CCCCCCCCCCC
InChIInChI=1S/C39H69N2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-30-34-40-35-36-41(37-38-31-27-26-28-32-38)39(40)33-29-24-22-20-12-10-8-6-4-2/h26-28,31-32,35-36H,3-25,29-30,33-34,37H2,1-2H3/q+1
InChIKeyOMRIVCGIOLUEJT-UHFFFAOYSA-N
XLogP12.16
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.00
LogP ≤ 512.16
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

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-2-pentadecyl-3-tridecylimidazol-1-ium
CID 87808948
1-benzyl-3-tetradecyl-2-undecylimidazol-1-ium
CID 87897495
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-octadecyl-2-undecylimidazol-1-ium?
The IUPAC name of 1-benzyl-3-octadecyl-2-undecylimidazol-1-ium (CID 87895917) is 1-benzyl-3-octadecyl-2-undecylimidazol-1-ium.
What is the SMILES notation for 1-benzyl-3-octadecyl-2-undecylimidazol-1-ium?
The canonical SMILES for 1-benzyl-3-octadecyl-2-undecylimidazol-1-ium is CCCCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1CCCCCCCCCCC.
What is the InChIKey of 1-benzyl-3-octadecyl-2-undecylimidazol-1-ium?
The InChIKey is OMRIVCGIOLUEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H69N2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-30-34-40-35-36-41(37-38-31-27-26-28-32-38)39(40)33-29-24-22-20-12-10-8-6-4-2/h26-28,31-32,35-36H,3-25,29-30,33-34,37H2,1-2H3/q+1.
What are the key properties of 1-benzyl-3-octadecyl-2-undecylimidazol-1-ium?
1-benzyl-3-octadecyl-2-undecylimidazol-1-ium has a molecular weight of 566.00 g/mol, XLogP of 12.16, 29 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-octadecyl-2-undecylimidazol-1-ium is sourced from PubChem (CID 87895917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).