1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium

C24H47N2+ — CID 87816099

IUPAC1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[C@@H](C(C)C)n1cc[n+](CCC)c1
InChIInChI=1S/C24H47N2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-24(23(3)4)26-21-20-25(22-26)19-6-2/h20-24H,5-19H2,1-4H3/q+1/t24-/m0/s1
InChIKeyNXHFBXNLDFXXGI-DEOSSOPVSA-N
MW363.65 g/mol
LogP7.47
Rot. Bonds17

About 1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium

1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium (PubChem CID 87816099) has the molecular formula C24H47N2+ and a molecular weight of 363.65 g/mol. Its IUPAC name is 1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium.

Molecular Properties

Compound Name1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium
PubChem CID87816099
Molecular FormulaC24H47N2+
Molecular Weight363.65 g/mol
Exact Mass363.37
IUPAC Name1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[C@@H](C(C)C)n1cc[n+](CCC)c1
InChIInChI=1S/C24H47N2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-24(23(3)4)26-21-20-25(22-26)19-6-2/h20-24H,5-19H2,1-4H3/q+1/t24-/m0/s1
InChIKeyNXHFBXNLDFXXGI-DEOSSOPVSA-N
XLogP7.47
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.65
LogP ≤ 57.47
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

1-butyl-3-tetradecan-2-ylimidazol-1-ium
CID 90707933
1-dodecyl-3-heptan-2-ylimidazol-1-ium
CID 91113375
1-decan-2-yl-3-octylimidazol-3-ium
CID 87816105
1-nonan-2-yl-3-tetradecylimidazol-3-ium
CID 87817060
1-hexan-2-yl-3-icosylimidazol-3-ium
CID 90844148
1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol
CID 87773361
1-ethyl-3-octan-2-ylimidazol-1-ium
CID 175596786
1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium
CID 162497193
2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol
CID 175770785
1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium
CID 87807453
1-(3-decylimidazol-3-ium-1-yl)ethanol acetate
CID 165178007
1-propyl-3-undecylimidazol-1-ium
CID 87807956

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium?
The IUPAC name of 1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium (CID 87816099) is 1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium.
What is the SMILES notation for 1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium?
The canonical SMILES for 1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium is CCCCCCCCCCCCCC[C@@H](C(C)C)n1cc[n+](CCC)c1.
What is the InChIKey of 1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium?
The InChIKey is NXHFBXNLDFXXGI-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H47N2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-24(23(3)4)26-21-20-25(22-26)19-6-2/h20-24H,5-19H2,1-4H3/q+1/t24-/m0/s1.
What are the key properties of 1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium?
1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium has a molecular weight of 363.65 g/mol, XLogP of 7.47, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium is sourced from PubChem (CID 87816099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).