2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium

C35H69N2+ — CID 87896651

IUPAC2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCc1n(C(C)C)cc[n+]1CCCCCCCCCCCCC
InChIInChI=1S/C35H69N2/c1-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35-36(32-33-37(35)34(3)4)31-29-27-25-23-21-16-14-12-10-8-6-2/h32-34H,5-31H2,1-4H3/q+1
InChIKeyCJJJLJBQICYKKF-UHFFFAOYSA-N
MW517.95 g/mol
LogP11.69
Rot. Bonds28

About 2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium

2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium (PubChem CID 87896651) has the molecular formula C35H69N2+ and a molecular weight of 517.95 g/mol. Its IUPAC name is 2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium.

Molecular Properties

Compound Name2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium
PubChem CID87896651
Molecular FormulaC35H69N2+
Molecular Weight517.95 g/mol
Exact Mass517.55
IUPAC Name2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCc1n(C(C)C)cc[n+]1CCCCCCCCCCCCC
InChIInChI=1S/C35H69N2/c1-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35-36(32-33-37(35)34(3)4)31-29-27-25-23-21-16-14-12-10-8-6-2/h32-34H,5-31H2,1-4H3/q+1
InChIKeyCJJJLJBQICYKKF-UHFFFAOYSA-N
XLogP11.69
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.95
LogP ≤ 511.69
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

1-hexadecyl-3-propan-2-yl-2-undecylimidazol-1-ium
CID 87811824
2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87816661
1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium
CID 87807558
1-pentyl-3-propan-2-yl-2-tridecylimidazol-1-ium
CID 87807690
2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87895448
2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium
CID 87805522
2-octyl-1-pentyl-3-propan-2-ylimidazol-1-ium
CID 87897108
1-nonyl-2-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87896542
1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium
CID 87811435
2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium
CID 87810990
1-decyl-3-propan-2-yl-2-tridecylimidazol-1-ium
CID 87809537
2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium
CID 87895879

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium?
The IUPAC name of 2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium (CID 87896651) is 2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium.
What is the SMILES notation for 2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium?
The canonical SMILES for 2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium is CCCCCCCCCCCCCCCCc1n(C(C)C)cc[n+]1CCCCCCCCCCCCC.
What is the InChIKey of 2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium?
The InChIKey is CJJJLJBQICYKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69N2/c1-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35-36(32-33-37(35)34(3)4)31-29-27-25-23-21-16-14-12-10-8-6-2/h32-34H,5-31H2,1-4H3/q+1.
What are the key properties of 2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium?
2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium has a molecular weight of 517.95 g/mol, XLogP of 11.69, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium is sourced from PubChem (CID 87896651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).