1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium

C42H83N2+ — CID 87808985

IUPAC1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCC)c1CCCCCCCCCCCCCC
InChIInChI=1S/C42H83N2/c1-4-7-10-13-16-18-20-22-23-24-26-28-30-33-36-39-44-41-40-43(38-35-32-15-12-9-6-3)42(44)37-34-31-29-27-25-21-19-17-14-11-8-5-2/h40-41H,4-39H2,1-3H3/q+1
InChIKeyIDKMHCHCGPAKQA-UHFFFAOYSA-N
MW616.14 g/mol
LogP14.25
Rot. Bonds36

About 1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium

1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium (PubChem CID 87808985) has the molecular formula C42H83N2+ and a molecular weight of 616.14 g/mol. Its IUPAC name is 1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium.

Molecular Properties

Compound Name1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium
PubChem CID87808985
Molecular FormulaC42H83N2+
Molecular Weight616.14 g/mol
Exact Mass615.66
IUPAC Name1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCC)c1CCCCCCCCCCCCCC
InChIInChI=1S/C42H83N2/c1-4-7-10-13-16-18-20-22-23-24-26-28-30-33-36-39-44-41-40-43(38-35-32-15-12-9-6-3)42(44)37-34-31-29-27-25-21-19-17-14-11-8-5-2/h40-41H,4-39H2,1-3H3/q+1
InChIKeyIDKMHCHCGPAKQA-UHFFFAOYSA-N
XLogP14.25
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.14
LogP ≤ 514.25
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-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium
CID 87811456
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

Frequently Asked Questions

What is the IUPAC name of 1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium?
The IUPAC name of 1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium (CID 87808985) is 1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium.
What is the SMILES notation for 1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium?
The canonical SMILES for 1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium is CCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCC)c1CCCCCCCCCCCCCC.
What is the InChIKey of 1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium?
The InChIKey is IDKMHCHCGPAKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83N2/c1-4-7-10-13-16-18-20-22-23-24-26-28-30-33-36-39-44-41-40-43(38-35-32-15-12-9-6-3)42(44)37-34-31-29-27-25-21-19-17-14-11-8-5-2/h40-41H,4-39H2,1-3H3/q+1.
What are the key properties of 1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium?
1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium has a molecular weight of 616.14 g/mol, XLogP of 14.25, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium is sourced from PubChem (CID 87808985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).