2-ethyl-1,3-di(heptadecyl)imidazol-1-ium

C39H77N2+ — CID 87812027

IUPAC2-ethyl-1,3-di(heptadecyl)imidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCCC)c1CC
InChIInChI=1S/C39H77N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-37-38-41(39(40)6-3)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37-38H,4-36H2,1-3H3/q+1
InChIKeyVVGAGTBESLAFJD-UHFFFAOYSA-N
MW574.06 g/mol
LogP13.08
Rot. Bonds33

About 2-ethyl-1,3-di(heptadecyl)imidazol-1-ium

2-ethyl-1,3-di(heptadecyl)imidazol-1-ium (PubChem CID 87812027) has the molecular formula C39H77N2+ and a molecular weight of 574.06 g/mol. Its IUPAC name is 2-ethyl-1,3-di(heptadecyl)imidazol-1-ium.

Molecular Properties

Compound Name2-ethyl-1,3-di(heptadecyl)imidazol-1-ium
PubChem CID87812027
Molecular FormulaC39H77N2+
Molecular Weight574.06 g/mol
Exact Mass573.61
IUPAC Name2-ethyl-1,3-di(heptadecyl)imidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCCC)c1CC
InChIInChI=1S/C39H77N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-37-38-41(39(40)6-3)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37-38H,4-36H2,1-3H3/q+1
InChIKeyVVGAGTBESLAFJD-UHFFFAOYSA-N
XLogP13.08
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.06
LogP ≤ 513.08
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
1-dodecyl-2-ethyl-3-heptadecylimidazol-3-ium
CID 87807846
2-ethyl-1-heptyl-3-hexylimidazol-1-ium
CID 87806997
1-butyl-2-ethyl-3-undecylimidazol-3-ium
CID 87806473
1-butyl-3-dodecyl-2-ethylimidazol-3-ium
CID 87809994
1-decyl-2-ethyl-3-propylimidazol-3-ium
CID 87811634
2-ethyl-1-nonyl-3-propylimidazol-3-ium
CID 87809758
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-dodecyl-3-octadecyl-2-propylimidazol-3-ium
CID 87808872

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3-di(heptadecyl)imidazol-1-ium?
The IUPAC name of 2-ethyl-1,3-di(heptadecyl)imidazol-1-ium (CID 87812027) is 2-ethyl-1,3-di(heptadecyl)imidazol-1-ium.
What is the SMILES notation for 2-ethyl-1,3-di(heptadecyl)imidazol-1-ium?
The canonical SMILES for 2-ethyl-1,3-di(heptadecyl)imidazol-1-ium is CCCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCCC)c1CC.
What is the InChIKey of 2-ethyl-1,3-di(heptadecyl)imidazol-1-ium?
The InChIKey is VVGAGTBESLAFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77N2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-37-38-41(39(40)6-3)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37-38H,4-36H2,1-3H3/q+1.
What are the key properties of 2-ethyl-1,3-di(heptadecyl)imidazol-1-ium?
2-ethyl-1,3-di(heptadecyl)imidazol-1-ium has a molecular weight of 574.06 g/mol, XLogP of 13.08, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-di(heptadecyl)imidazol-1-ium is sourced from PubChem (CID 87812027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).