1-hexyl-3-pentadecyl-2-pentylimidazol-3-ium

C29H57N2+ — CID 87897293

IUPAC1-hexyl-3-pentadecyl-2-pentylimidazol-3-ium
SMILESCCCCCCCCCCCCCCC[n+]1ccn(CCCCCC)c1CCCCC
InChIInChI=1S/C29H57N2/c1-4-7-10-12-13-14-15-16-17-18-19-20-23-26-31-28-27-30(25-22-11-8-5-2)29(31)24-21-9-6-3/h27-28H,4-26H2,1-3H3/q+1
InChIKeyWISUIWCTINVVTB-UHFFFAOYSA-N
MW433.79 g/mol
LogP9.18
Rot. Bonds23

About 1-hexyl-3-pentadecyl-2-pentylimidazol-3-ium

1-hexyl-3-pentadecyl-2-pentylimidazol-3-ium (PubChem CID 87897293) has the molecular formula C29H57N2+ and a molecular weight of 433.79 g/mol. Its IUPAC name is 1-hexyl-3-pentadecyl-2-pentylimidazol-3-ium.

Molecular Properties

Compound Name1-hexyl-3-pentadecyl-2-pentylimidazol-3-ium
PubChem CID87897293
Molecular FormulaC29H57N2+
Molecular Weight433.79 g/mol
Exact Mass433.45
IUPAC Name1-hexyl-3-pentadecyl-2-pentylimidazol-3-ium
SMILESCCCCCCCCCCCCCCC[n+]1ccn(CCCCCC)c1CCCCC
InChIInChI=1S/C29H57N2/c1-4-7-10-12-13-14-15-16-17-18-19-20-23-26-31-28-27-30(25-22-11-8-5-2)29(31)24-21-9-6-3/h27-28H,4-26H2,1-3H3/q+1
InChIKeyWISUIWCTINVVTB-UHFFFAOYSA-N
XLogP9.18
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.79
LogP ≤ 59.18
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-hexyl-3-pentadecyl-2-pentylimidazol-3-ium?
The IUPAC name of 1-hexyl-3-pentadecyl-2-pentylimidazol-3-ium (CID 87897293) is 1-hexyl-3-pentadecyl-2-pentylimidazol-3-ium.
What is the SMILES notation for 1-hexyl-3-pentadecyl-2-pentylimidazol-3-ium?
The canonical SMILES for 1-hexyl-3-pentadecyl-2-pentylimidazol-3-ium is CCCCCCCCCCCCCCC[n+]1ccn(CCCCCC)c1CCCCC.
What is the InChIKey of 1-hexyl-3-pentadecyl-2-pentylimidazol-3-ium?
The InChIKey is WISUIWCTINVVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N2/c1-4-7-10-12-13-14-15-16-17-18-19-20-23-26-31-28-27-30(25-22-11-8-5-2)29(31)24-21-9-6-3/h27-28H,4-26H2,1-3H3/q+1.
What are the key properties of 1-hexyl-3-pentadecyl-2-pentylimidazol-3-ium?
1-hexyl-3-pentadecyl-2-pentylimidazol-3-ium has a molecular weight of 433.79 g/mol, XLogP of 9.18, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-pentadecyl-2-pentylimidazol-3-ium is sourced from PubChem (CID 87897293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).