1-propyl-3-tetradecyl-2-tridecylimidazol-1-ium

C33H65N2+ — CID 87809197

IUPAC1-propyl-3-tetradecyl-2-tridecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCn1cc[n+](CCC)c1CCCCCCCCCCCCC
InChIInChI=1S/C33H65N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-30-35-32-31-34(29-6-3)33(35)28-26-24-22-20-18-16-14-12-10-8-5-2/h31-32H,4-30H2,1-3H3/q+1
InChIKeyVSGOYOZRWHYDGT-UHFFFAOYSA-N
MW489.90 g/mol
LogP10.74
Rot. Bonds27

About 1-propyl-3-tetradecyl-2-tridecylimidazol-1-ium

1-propyl-3-tetradecyl-2-tridecylimidazol-1-ium (PubChem CID 87809197) has the molecular formula C33H65N2+ and a molecular weight of 489.90 g/mol. Its IUPAC name is 1-propyl-3-tetradecyl-2-tridecylimidazol-1-ium.

Molecular Properties

Compound Name1-propyl-3-tetradecyl-2-tridecylimidazol-1-ium
PubChem CID87809197
Molecular FormulaC33H65N2+
Molecular Weight489.90 g/mol
Exact Mass489.51
IUPAC Name1-propyl-3-tetradecyl-2-tridecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCn1cc[n+](CCC)c1CCCCCCCCCCCCC
InChIInChI=1S/C33H65N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-30-35-32-31-34(29-6-3)33(35)28-26-24-22-20-18-16-14-12-10-8-5-2/h31-32H,4-30H2,1-3H3/q+1
InChIKeyVSGOYOZRWHYDGT-UHFFFAOYSA-N
XLogP10.74
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.90
LogP ≤ 510.74
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-decyl-1-octyl-3-propylimidazol-3-ium
CID 87808677
1-propyl-3-tridecyl-2-undecylimidazol-1-ium
CID 87805373
2-heptadecyl-1-nonyl-3-propylimidazol-3-ium
CID 87811296
1-butyl-2-hexadecyl-3-propylimidazol-3-ium
CID 87808766
2-butyl-1-propyl-3-undecylimidazol-1-ium
CID 87805434
2-decyl-1-heptyl-3-undecylimidazol-1-ium
CID 87808569
1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium
CID 87808985
1-decyl-2-octadecyl-3-tetradecylimidazol-3-ium
CID 87806743
1-heptadecyl-3-hexyl-2-octadecylimidazol-1-ium
CID 87807915
2-decyl-1-dodecyl-3-octadecylimidazol-3-ium
CID 87806188
1,2-dipentyl-3-undecylimidazol-1-ium
CID 87808372
1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium
CID 87896150

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-tetradecyl-2-tridecylimidazol-1-ium?
The IUPAC name of 1-propyl-3-tetradecyl-2-tridecylimidazol-1-ium (CID 87809197) is 1-propyl-3-tetradecyl-2-tridecylimidazol-1-ium.
What is the SMILES notation for 1-propyl-3-tetradecyl-2-tridecylimidazol-1-ium?
The canonical SMILES for 1-propyl-3-tetradecyl-2-tridecylimidazol-1-ium is CCCCCCCCCCCCCCn1cc[n+](CCC)c1CCCCCCCCCCCCC.
What is the InChIKey of 1-propyl-3-tetradecyl-2-tridecylimidazol-1-ium?
The InChIKey is VSGOYOZRWHYDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-30-35-32-31-34(29-6-3)33(35)28-26-24-22-20-18-16-14-12-10-8-5-2/h31-32H,4-30H2,1-3H3/q+1.
What are the key properties of 1-propyl-3-tetradecyl-2-tridecylimidazol-1-ium?
1-propyl-3-tetradecyl-2-tridecylimidazol-1-ium has a molecular weight of 489.90 g/mol, XLogP of 10.74, 27 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-tetradecyl-2-tridecylimidazol-1-ium is sourced from PubChem (CID 87809197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).