1-dodecyl-2-ethyl-3-heptadecylimidazol-3-ium

C34H67N2+ — CID 87807846

IUPAC1-dodecyl-2-ethyl-3-heptadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCC)c1CC
InChIInChI=1S/C34H67N2/c1-4-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-33-32-35(34(36)6-3)30-28-26-24-22-16-14-12-10-8-5-2/h32-33H,4-31H2,1-3H3/q+1
InChIKeyYAFKNHCMYGSJAL-UHFFFAOYSA-N
MW503.92 g/mol
LogP11.13
Rot. Bonds28

About 1-dodecyl-2-ethyl-3-heptadecylimidazol-3-ium

1-dodecyl-2-ethyl-3-heptadecylimidazol-3-ium (PubChem CID 87807846) has the molecular formula C34H67N2+ and a molecular weight of 503.92 g/mol. Its IUPAC name is 1-dodecyl-2-ethyl-3-heptadecylimidazol-3-ium.

Molecular Properties

Compound Name1-dodecyl-2-ethyl-3-heptadecylimidazol-3-ium
PubChem CID87807846
Molecular FormulaC34H67N2+
Molecular Weight503.92 g/mol
Exact Mass503.53
IUPAC Name1-dodecyl-2-ethyl-3-heptadecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCC)c1CC
InChIInChI=1S/C34H67N2/c1-4-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-33-32-35(34(36)6-3)30-28-26-24-22-16-14-12-10-8-5-2/h32-33H,4-31H2,1-3H3/q+1
InChIKeyYAFKNHCMYGSJAL-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

2-ethyl-1-nonyl-3-tridecylimidazol-1-ium
CID 87807184
1,3-didecyl-2-ethylimidazol-1-ium
CID 87895973
2-ethyl-1-heptyl-3-hexylimidazol-1-ium
CID 87806997
2-ethyl-1,3-di(heptadecyl)imidazol-1-ium
CID 87812027
1-butyl-3-dodecyl-2-ethylimidazol-3-ium
CID 87809994
1-butyl-2-ethyl-3-undecylimidazol-3-ium
CID 87806473
2-ethyl-1-nonyl-3-propylimidazol-3-ium
CID 87809758
1-decyl-2-ethyl-3-propylimidazol-3-ium
CID 87811634
2-ethyl-1-hexyl-3-propylimidazol-3-ium
CID 87811029
1-dodecyl-3-pentyl-2-propylimidazol-3-ium
CID 87811024
1-octyl-2-propyl-3-tetradecylimidazol-3-ium
CID 87896102
1-hexadecyl-3-hexyl-2-propylimidazol-1-ium
CID 87807728

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2-ethyl-3-heptadecylimidazol-3-ium?
The IUPAC name of 1-dodecyl-2-ethyl-3-heptadecylimidazol-3-ium (CID 87807846) is 1-dodecyl-2-ethyl-3-heptadecylimidazol-3-ium.
What is the SMILES notation for 1-dodecyl-2-ethyl-3-heptadecylimidazol-3-ium?
The canonical SMILES for 1-dodecyl-2-ethyl-3-heptadecylimidazol-3-ium is CCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCC)c1CC.
What is the InChIKey of 1-dodecyl-2-ethyl-3-heptadecylimidazol-3-ium?
The InChIKey is YAFKNHCMYGSJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67N2/c1-4-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-36-33-32-35(34(36)6-3)30-28-26-24-22-16-14-12-10-8-5-2/h32-33H,4-31H2,1-3H3/q+1.
What are the key properties of 1-dodecyl-2-ethyl-3-heptadecylimidazol-3-ium?
1-dodecyl-2-ethyl-3-heptadecylimidazol-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-dodecyl-2-ethyl-3-heptadecylimidazol-3-ium is sourced from PubChem (CID 87807846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).