1-decyl-2-hexadecyl-3-hexylimidazol-1-ium

C35H69N2+ — CID 87807639

IUPAC1-decyl-2-hexadecyl-3-hexylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCc1n(CCCCCC)cc[n+]1CCCCCCCCCC
InChIInChI=1S/C35H69N2/c1-4-7-10-13-15-17-18-19-20-21-22-23-25-27-30-35-36(31-28-12-9-6-3)33-34-37(35)32-29-26-24-16-14-11-8-5-2/h33-34H,4-32H2,1-3H3/q+1
InChIKeyQTBTVCQHORRLJU-UHFFFAOYSA-N
MW517.95 g/mol
LogP11.52
Rot. Bonds29

About 1-decyl-2-hexadecyl-3-hexylimidazol-1-ium

1-decyl-2-hexadecyl-3-hexylimidazol-1-ium (PubChem CID 87807639) has the molecular formula C35H69N2+ and a molecular weight of 517.95 g/mol. Its IUPAC name is 1-decyl-2-hexadecyl-3-hexylimidazol-1-ium.

Molecular Properties

Compound Name1-decyl-2-hexadecyl-3-hexylimidazol-1-ium
PubChem CID87807639
Molecular FormulaC35H69N2+
Molecular Weight517.95 g/mol
Exact Mass517.55
IUPAC Name1-decyl-2-hexadecyl-3-hexylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCc1n(CCCCCC)cc[n+]1CCCCCCCCCC
InChIInChI=1S/C35H69N2/c1-4-7-10-13-15-17-18-19-20-21-22-23-25-27-30-35-36(31-28-12-9-6-3)33-34-37(35)32-29-26-24-16-14-11-8-5-2/h33-34H,4-32H2,1-3H3/q+1
InChIKeyQTBTVCQHORRLJU-UHFFFAOYSA-N
XLogP11.52
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.95
LogP ≤ 511.52
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-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 1-decyl-2-hexadecyl-3-hexylimidazol-1-ium?
The IUPAC name of 1-decyl-2-hexadecyl-3-hexylimidazol-1-ium (CID 87807639) is 1-decyl-2-hexadecyl-3-hexylimidazol-1-ium.
What is the SMILES notation for 1-decyl-2-hexadecyl-3-hexylimidazol-1-ium?
The canonical SMILES for 1-decyl-2-hexadecyl-3-hexylimidazol-1-ium is CCCCCCCCCCCCCCCCc1n(CCCCCC)cc[n+]1CCCCCCCCCC.
What is the InChIKey of 1-decyl-2-hexadecyl-3-hexylimidazol-1-ium?
The InChIKey is QTBTVCQHORRLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69N2/c1-4-7-10-13-15-17-18-19-20-21-22-23-25-27-30-35-36(31-28-12-9-6-3)33-34-37(35)32-29-26-24-16-14-11-8-5-2/h33-34H,4-32H2,1-3H3/q+1.
What are the key properties of 1-decyl-2-hexadecyl-3-hexylimidazol-1-ium?
1-decyl-2-hexadecyl-3-hexylimidazol-1-ium has a molecular weight of 517.95 g/mol, XLogP of 11.52, 29 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2-hexadecyl-3-hexylimidazol-1-ium is sourced from PubChem (CID 87807639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).