2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium

C31H61N2+ — CID 68898976

IUPAC2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1CCCCCCCC(C)C
InChIInChI=1S/C31H60N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-30(4)33-28-27-32-31(33)26-23-20-17-18-21-24-29(2)3/h27-30H,5-26H2,1-4H3/p+1
InChIKeyBPWXWMJOFHEYBI-UHFFFAOYSA-O
MW461.84 g/mol
LogP10.27
Rot. Bonds24

About 2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium

2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium (PubChem CID 68898976) has the molecular formula C31H61N2+ and a molecular weight of 461.84 g/mol. Its IUPAC name is 2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium
PubChem CID68898976
Molecular FormulaC31H61N2+
Molecular Weight461.84 g/mol
Exact Mass461.48
IUPAC Name2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1CCCCCCCC(C)C
InChIInChI=1S/C31H60N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-30(4)33-28-27-32-31(33)26-23-20-17-18-21-24-29(2)3/h27-30H,5-26H2,1-4H3/p+1
InChIKeyBPWXWMJOFHEYBI-UHFFFAOYSA-O
XLogP10.27
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.84
LogP ≤ 510.27
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

2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium
CID 69386786
2-(9-methyldecyl)-3-propan-2-yl-1H-imidazol-3-ium
CID 69391884
2-hexyl-3-pentan-2-yl-1H-imidazol-3-ium hexafluorophosphate
CID 175851643
2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium
CID 69388464
2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium
CID 69390559
3-decan-2-yl-2-tricosan-8-yl-1H-imidazol-3-ium
CID 69406670
2-pentadecan-8-yl-3-tridecan-2-yl-1H-imidazol-3-ium
CID 91308371
3-hexadecan-2-yl-2-pentatriacontan-17-yl-1H-imidazol-3-ium
CID 90782118
3-hexadecan-2-yl-2-pentacosan-9-yl-1H-imidazol-3-ium
CID 69406523
2-nonacosan-15-yl-3-nonadecan-2-yl-1H-imidazol-3-ium
CID 90843116
2-tetracosan-9-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 69407923
3-dodecan-2-yl-2-tricosan-11-yl-1H-imidazol-3-ium
CID 69404319

Frequently Asked Questions

What is the IUPAC name of 2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium (CID 68898976) is 2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCC(C)[n+]1cc[nH]c1CCCCCCCC(C)C.
What is the InChIKey of 2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium?
The InChIKey is BPWXWMJOFHEYBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H60N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-30(4)33-28-27-32-31(33)26-23-20-17-18-21-24-29(2)3/h27-30H,5-26H2,1-4H3/p+1.
What are the key properties of 2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium?
2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium has a molecular weight of 461.84 g/mol, XLogP of 10.27, 24 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 68898976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).