2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium

C45H89N2+ — CID 87811456

IUPAC2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCc1n(CCCCCCCCCCCCCC)cc[n+]1CCCCCCCCCCC
InChIInChI=1S/C45H89N2/c1-4-7-10-13-16-19-21-23-24-25-26-28-31-34-37-40-45-46(41-38-35-32-29-18-15-12-9-6-3)43-44-47(45)42-39-36-33-30-27-22-20-17-14-11-8-5-2/h43-44H,4-42H2,1-3H3/q+1
InChIKeySGXXHZQLTBUJBK-UHFFFAOYSA-N
MW658.22 g/mol
LogP15.42
Rot. Bonds39

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

2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium (PubChem CID 87811456) has the molecular formula C45H89N2+ and a molecular weight of 658.22 g/mol. Its IUPAC name is 2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium.

Molecular Properties

Compound Name2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium
PubChem CID87811456
Molecular FormulaC45H89N2+
Molecular Weight658.22 g/mol
Exact Mass657.70
IUPAC Name2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCc1n(CCCCCCCCCCCCCC)cc[n+]1CCCCCCCCCCC
InChIInChI=1S/C45H89N2/c1-4-7-10-13-16-19-21-23-24-25-26-28-31-34-37-40-45-46(41-38-35-32-29-18-15-12-9-6-3)43-44-47(45)42-39-36-33-30-27-22-20-17-14-11-8-5-2/h43-44H,4-42H2,1-3H3/q+1
InChIKeySGXXHZQLTBUJBK-UHFFFAOYSA-N
XLogP15.42
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.22
LogP ≤ 515.42
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-octyl-1,3-di(pentadecyl)imidazol-1-ium
CID 87896675
1-heptyl-2-nonadecyl-3-octylimidazol-1-ium
CID 87808329
2-decyl-1-heptyl-3-hexadecylimidazol-1-ium
CID 87805566
1-heptyl-2-nonyl-3-octadecylimidazol-1-ium
CID 87812243
1-decyl-2-hexadecyl-3-hexylimidazol-1-ium
CID 87807639
1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium
CID 87809131
1-heptyl-2-octyl-3-pentylimidazol-3-ium
CID 87805972
1-nonadecyl-3-octyl-2-pentylimidazol-1-ium
CID 87812319
1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium
CID 87895620
2-dodecyl-1,3-di(tetradecyl)imidazol-1-ium
CID 87812045
2-tetradecyl-1,3-di(tridecyl)imidazol-1-ium
CID 87805095
2-heptyl-1-nonyl-3-octadecylimidazol-1-ium
CID 87807588

Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium?
The IUPAC name of 2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium (CID 87811456) is 2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium.
What is the SMILES notation for 2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium?
The canonical SMILES for 2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium is CCCCCCCCCCCCCCCCCc1n(CCCCCCCCCCCCCC)cc[n+]1CCCCCCCCCCC.
What is the InChIKey of 2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium?
The InChIKey is SGXXHZQLTBUJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89N2/c1-4-7-10-13-16-19-21-23-24-25-26-28-31-34-37-40-45-46(41-38-35-32-29-18-15-12-9-6-3)43-44-47(45)42-39-36-33-30-27-22-20-17-14-11-8-5-2/h43-44H,4-42H2,1-3H3/q+1.
What are the key properties of 2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium?
2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium has a molecular weight of 658.22 g/mol, XLogP of 15.42, 39 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium is sourced from PubChem (CID 87811456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).