2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium

C28H55N2+ — CID 69388464

IUPAC2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCC[n+]1cc[nH]c1CCCCCCCC(C)C
InChIInChI=1S/C28H54N2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-25-30-26-24-29-28(30)23-20-17-15-16-19-22-27(2)3/h24,26-27H,4-23,25H2,1-3H3/p+1
InChIKeyOISOMKDTYBYNGF-UHFFFAOYSA-O
MW419.76 g/mol
LogP8.93
Rot. Bonds22

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

2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium (PubChem CID 69388464) has the molecular formula C28H55N2+ and a molecular weight of 419.76 g/mol. Its IUPAC name is 2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium
PubChem CID69388464
Molecular FormulaC28H55N2+
Molecular Weight419.76 g/mol
Exact Mass419.44
IUPAC Name2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCC[n+]1cc[nH]c1CCCCCCCC(C)C
InChIInChI=1S/C28H54N2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-25-30-26-24-29-28(30)23-20-17-15-16-19-22-27(2)3/h24,26-27H,4-23,25H2,1-3H3/p+1
InChIKeyOISOMKDTYBYNGF-UHFFFAOYSA-O
XLogP8.93
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.76
LogP ≤ 58.93
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-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium
CID 69390559
2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
CID 137364034
2-(8-methylnonyl)-3-octadecan-2-yl-1H-imidazol-3-ium
CID 68898976
2-(13-methyltetradecyl)-3-tetradecan-2-yl-1H-imidazol-3-ium
CID 69386786
3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine
CID 165177868
2-(9-methyldecyl)-3-propan-2-yl-1H-imidazol-3-ium
CID 69391884
2,3-dibutyl-1H-imidazol-3-ium hydroxide
CID 172851412
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium
CID 67529417
3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium
CID 69095147
2-(16-methylheptadecyl)-3-phenyl-1H-imidazol-3-ium
CID 69395104
2-[(10S)-pentacosan-10-yl]-3-propyl-1H-imidazol-3-ium
CID 69407077
2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium
CID 91303595

Frequently Asked Questions

What is the IUPAC name of 2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium?
The IUPAC name of 2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium (CID 69388464) is 2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium?
The canonical SMILES for 2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium is CCCCCCCCCCCCCCC[n+]1cc[nH]c1CCCCCCCC(C)C.
What is the InChIKey of 2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium?
The InChIKey is OISOMKDTYBYNGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H54N2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-25-30-26-24-29-28(30)23-20-17-15-16-19-22-27(2)3/h24,26-27H,4-23,25H2,1-3H3/p+1.
What are the key properties of 2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium?
2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium has a molecular weight of 419.76 g/mol, XLogP of 8.93, 22 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium is sourced from PubChem (CID 69388464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).