2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium

C34H67N2+ — CID 69390559

IUPAC2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCC[n+]1cc[nH]c1CCCCCCCCCC(C)C
InChIInChI=1S/C34H66N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-31-36-32-30-35-34(36)29-26-23-20-18-19-22-25-28-33(2)3/h30,32-33H,4-29,31H2,1-3H3/p+1
InChIKeyHSWSPNPKKLRZHZ-UHFFFAOYSA-O
MW503.92 g/mol
LogP11.27
Rot. Bonds28

About 2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium

2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium (PubChem CID 69390559) has the molecular formula C34H67N2+ and a molecular weight of 503.92 g/mol. Its IUPAC name is 2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium
PubChem CID69390559
Molecular FormulaC34H67N2+
Molecular Weight503.92 g/mol
Exact Mass503.53
IUPAC Name2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCC[n+]1cc[nH]c1CCCCCCCCCC(C)C
InChIInChI=1S/C34H66N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-31-36-32-30-35-34(36)29-26-23-20-18-19-22-25-28-33(2)3/h30,32-33H,4-29,31H2,1-3H3/p+1
InChIKeyHSWSPNPKKLRZHZ-UHFFFAOYSA-O
XLogP11.27
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.92
LogP ≤ 511.27
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-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium
CID 69388464
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-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium?
The IUPAC name of 2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium (CID 69390559) is 2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium?
The canonical SMILES for 2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCCC[n+]1cc[nH]c1CCCCCCCCCC(C)C.
What is the InChIKey of 2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium?
The InChIKey is HSWSPNPKKLRZHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H66N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27-31-36-32-30-35-34(36)29-26-23-20-18-19-22-25-28-33(2)3/h30,32-33H,4-29,31H2,1-3H3/p+1.
What are the key properties of 2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium?
2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium has a molecular weight of 503.92 g/mol, XLogP of 11.27, 28 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium is sourced from PubChem (CID 69390559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).