1-dodecyl-2-hexadecyl-3-pentylimidazol-3-ium

C36H71N2+ — CID 87810102

IUPAC1-dodecyl-2-hexadecyl-3-pentylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCc1n(CCCCCCCCCCCC)cc[n+]1CCCCC
InChIInChI=1S/C36H71N2/c1-4-7-10-12-14-16-18-19-20-21-22-24-26-28-31-36-37(32-29-9-6-3)34-35-38(36)33-30-27-25-23-17-15-13-11-8-5-2/h34-35H,4-33H2,1-3H3/q+1
InChIKeyNWIHOAHEZHYGLU-UHFFFAOYSA-N
MW531.98 g/mol
LogP11.91
Rot. Bonds30

About 1-dodecyl-2-hexadecyl-3-pentylimidazol-3-ium

1-dodecyl-2-hexadecyl-3-pentylimidazol-3-ium (PubChem CID 87810102) has the molecular formula C36H71N2+ and a molecular weight of 531.98 g/mol. Its IUPAC name is 1-dodecyl-2-hexadecyl-3-pentylimidazol-3-ium.

Molecular Properties

Compound Name1-dodecyl-2-hexadecyl-3-pentylimidazol-3-ium
PubChem CID87810102
Molecular FormulaC36H71N2+
Molecular Weight531.98 g/mol
Exact Mass531.56
IUPAC Name1-dodecyl-2-hexadecyl-3-pentylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCc1n(CCCCCCCCCCCC)cc[n+]1CCCCC
InChIInChI=1S/C36H71N2/c1-4-7-10-12-14-16-18-19-20-21-22-24-26-28-31-36-37(32-29-9-6-3)34-35-38(36)33-30-27-25-23-17-15-13-11-8-5-2/h34-35H,4-33H2,1-3H3/q+1
InChIKeyNWIHOAHEZHYGLU-UHFFFAOYSA-N
XLogP11.91
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.98
LogP ≤ 511.91
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-dodecyl-2-hexadecyl-3-pentylimidazol-3-ium?
The IUPAC name of 1-dodecyl-2-hexadecyl-3-pentylimidazol-3-ium (CID 87810102) is 1-dodecyl-2-hexadecyl-3-pentylimidazol-3-ium.
What is the SMILES notation for 1-dodecyl-2-hexadecyl-3-pentylimidazol-3-ium?
The canonical SMILES for 1-dodecyl-2-hexadecyl-3-pentylimidazol-3-ium is CCCCCCCCCCCCCCCCc1n(CCCCCCCCCCCC)cc[n+]1CCCCC.
What is the InChIKey of 1-dodecyl-2-hexadecyl-3-pentylimidazol-3-ium?
The InChIKey is NWIHOAHEZHYGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71N2/c1-4-7-10-12-14-16-18-19-20-21-22-24-26-28-31-36-37(32-29-9-6-3)34-35-38(36)33-30-27-25-23-17-15-13-11-8-5-2/h34-35H,4-33H2,1-3H3/q+1.
What are the key properties of 1-dodecyl-2-hexadecyl-3-pentylimidazol-3-ium?
1-dodecyl-2-hexadecyl-3-pentylimidazol-3-ium has a molecular weight of 531.98 g/mol, XLogP of 11.91, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2-hexadecyl-3-pentylimidazol-3-ium is sourced from PubChem (CID 87810102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).