1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium

C34H67N2+ — CID 87807655

IUPAC1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCc1n(CC)cc[n+]1CCCCCCCCCCCCC
InChIInChI=1S/C34H67N2/c1-4-7-9-11-13-15-17-18-19-20-22-24-26-28-30-34-35(6-3)32-33-36(34)31-29-27-25-23-21-16-14-12-10-8-5-2/h32-33H,4-31H2,1-3H3/q+1
InChIKeyOEHACWWMFZAAJS-UHFFFAOYSA-N
MW503.92 g/mol
LogP11.13
Rot. Bonds28

About 1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium

1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium (PubChem CID 87807655) has the molecular formula C34H67N2+ and a molecular weight of 503.92 g/mol. Its IUPAC name is 1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium.

Molecular Properties

Compound Name1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium
PubChem CID87807655
Molecular FormulaC34H67N2+
Molecular Weight503.92 g/mol
Exact Mass503.53
IUPAC Name1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCc1n(CC)cc[n+]1CCCCCCCCCCCCC
InChIInChI=1S/C34H67N2/c1-4-7-9-11-13-15-17-18-19-20-22-24-26-28-30-34-35(6-3)32-33-36(34)31-29-27-25-23-21-16-14-12-10-8-5-2/h32-33H,4-31H2,1-3H3/q+1
InChIKeyOEHACWWMFZAAJS-UHFFFAOYSA-N
XLogP11.13
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.92
LogP ≤ 511.13
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-dodecyl-3-ethyl-2-pentadecylimidazol-1-ium
CID 87809046
1-ethyl-3-nonyl-2-pentylimidazol-3-ium
CID 87810183
1-ethyl-2-hexyl-3-pentylimidazol-3-ium
CID 87811796
1-ethyl-2-heptyl-3-nonadecylimidazol-3-ium
CID 87809536
2-dodecyl-1-ethyl-3-octadecylimidazol-3-ium
CID 87810829
1-ethyl-2-nonadecyl-3-nonylimidazol-3-ium
CID 87895676
1-ethyl-3-hexyl-2-tridecylimidazol-3-ium
CID 87806381
1-ethyl-3-heptyl-2-nonadecylimidazol-3-ium
CID 87808523
1-butyl-3-ethyl-2-pentylimidazol-1-ium
CID 87805607
1-ethyl-2-hexyl-3-propylimidazol-3-ium
CID 87807866
1,2-di(nonadecyl)-3-octadecylimidazol-1-ium
CID 87807894
1-hexyl-3-pentadecyl-2-pentylimidazol-3-ium
CID 87897293

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium?
The IUPAC name of 1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium (CID 87807655) is 1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium.
What is the SMILES notation for 1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium?
The canonical SMILES for 1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium is CCCCCCCCCCCCCCCCc1n(CC)cc[n+]1CCCCCCCCCCCCC.
What is the InChIKey of 1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium?
The InChIKey is OEHACWWMFZAAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67N2/c1-4-7-9-11-13-15-17-18-19-20-22-24-26-28-30-34-35(6-3)32-33-36(34)31-29-27-25-23-21-16-14-12-10-8-5-2/h32-33H,4-31H2,1-3H3/q+1.
What are the key properties of 1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium?
1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium has a molecular weight of 503.92 g/mol, XLogP of 11.13, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-hexadecyl-3-tridecylimidazol-3-ium is sourced from PubChem (CID 87807655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).