2-heptadecyl-3-octadecyl-1H-imidazol-3-ium

C38H75N2+ — CID 137364034

IUPAC2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1cc[nH]c1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-37-35-39-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,37H,3-34,36H2,1-2H3/p+1
InChIKeyMXBDTTJHWLCSGK-UHFFFAOYSA-O
MW560.03 g/mol
LogP12.98
Rot. Bonds33

About 2-heptadecyl-3-octadecyl-1H-imidazol-3-ium

2-heptadecyl-3-octadecyl-1H-imidazol-3-ium (PubChem CID 137364034) has the molecular formula C38H75N2+ and a molecular weight of 560.03 g/mol. Its IUPAC name is 2-heptadecyl-3-octadecyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
PubChem CID137364034
Molecular FormulaC38H75N2+
Molecular Weight560.03 g/mol
Exact Mass559.59
IUPAC Name2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1cc[nH]c1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-37-35-39-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,37H,3-34,36H2,1-2H3/p+1
InChIKeyMXBDTTJHWLCSGK-UHFFFAOYSA-O
XLogP12.98
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.03
LogP ≤ 512.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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

3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine
CID 165177868
2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium
CID 69390559
2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium
CID 69388464
2,3-dibutyl-1H-imidazol-3-ium hydroxide
CID 172851412
3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium
CID 69095147
3-butyl-2-[2-[2-[2-(3-butyl-1H-imidazol-3-ium-2-yl)ethoxy]ethoxy]ethyl]-1H-imidazol-3-ium
CID 175885635
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
3-benzyl-2-tridecyl-1H-imidazol-3-ium
CID 69390813
bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide
CID 67713981
3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate
CID 157262025
3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate
CID 157407361
2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium
CID 89464488

Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-3-octadecyl-1H-imidazol-3-ium?
The IUPAC name of 2-heptadecyl-3-octadecyl-1H-imidazol-3-ium (CID 137364034) is 2-heptadecyl-3-octadecyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-heptadecyl-3-octadecyl-1H-imidazol-3-ium?
The canonical SMILES for 2-heptadecyl-3-octadecyl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCC[n+]1cc[nH]c1CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-heptadecyl-3-octadecyl-1H-imidazol-3-ium?
The InChIKey is MXBDTTJHWLCSGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H74N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-37-35-39-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,37H,3-34,36H2,1-2H3/p+1.
What are the key properties of 2-heptadecyl-3-octadecyl-1H-imidazol-3-ium?
2-heptadecyl-3-octadecyl-1H-imidazol-3-ium has a molecular weight of 560.03 g/mol, XLogP of 12.98, 33 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-3-octadecyl-1H-imidazol-3-ium is sourced from PubChem (CID 137364034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).