2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium

C24H47N2+ — CID 91593555

IUPAC2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCC[C@H](CCC)c1[nH]cc[n+]1C(C)C
InChIInChI=1S/C24H46N2/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-23(18-6-2)24-25-20-21-26(24)22(3)4/h20-23H,5-19H2,1-4H3/p+1/t23-/m0/s1
InChIKeyDASPGWHABUONGV-QHCPKHFHSA-O
MW363.65 g/mol
LogP7.86
Rot. Bonds17

About 2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium

2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium (PubChem CID 91593555) has the molecular formula C24H47N2+ and a molecular weight of 363.65 g/mol. Its IUPAC name is 2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium
PubChem CID91593555
Molecular FormulaC24H47N2+
Molecular Weight363.65 g/mol
Exact Mass363.37
IUPAC Name2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCC[C@H](CCC)c1[nH]cc[n+]1C(C)C
InChIInChI=1S/C24H46N2/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-23(18-6-2)24-25-20-21-26(24)22(3)4/h20-23H,5-19H2,1-4H3/p+1/t23-/m0/s1
InChIKeyDASPGWHABUONGV-QHCPKHFHSA-O
XLogP7.86
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.65
LogP ≤ 57.86
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-[(6S)-nonadecan-6-yl]-3-propan-2-yl-1H-imidazol-3-ium
CID 90857825
2-[(7S)-octadecan-7-yl]-3-propan-2-yl-1H-imidazol-3-ium
CID 90853207
3-propan-2-yl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium
CID 90832823
2-pentadecan-8-yl-3-propan-2-yl-1H-imidazol-3-ium
CID 90966919
2-[(10S)-octacosan-10-yl]-3-propan-2-yl-1H-imidazol-3-ium
CID 91469417
2-heptacosan-11-yl-3-pentan-2-yl-1H-imidazol-3-ium
CID 90748200
2-pentacosan-9-yl-3-pentan-2-yl-1H-imidazol-3-ium
CID 69408231
3-octadecan-2-yl-2-undecan-4-yl-1H-imidazol-3-ium
CID 91053515
2-henicosan-4-yl-3-pentadecan-2-yl-1H-imidazol-3-ium
CID 91092852
3-pentan-2-yl-2-tricosan-5-yl-1H-imidazol-3-ium
CID 69405198
3-hexadecan-2-yl-2-icosan-4-yl-1H-imidazol-3-ium
CID 90854114
2-decan-4-yl-3-heptadecan-2-yl-1H-imidazol-3-ium
CID 69408838

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium?
The IUPAC name of 2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium (CID 91593555) is 2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium.
What is the SMILES notation for 2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium?
The canonical SMILES for 2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCC[C@H](CCC)c1[nH]cc[n+]1C(C)C.
What is the InChIKey of 2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium?
The InChIKey is DASPGWHABUONGV-QHCPKHFHSA-O. The full InChI is InChI=1S/C24H46N2/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-23(18-6-2)24-25-20-21-26(24)22(3)4/h20-23H,5-19H2,1-4H3/p+1/t23-/m0/s1.
What are the key properties of 2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium?
2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium has a molecular weight of 363.65 g/mol, XLogP of 7.86, 17 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-octadecan-4-yl]-3-propan-2-yl-1H-imidazol-3-ium is sourced from PubChem (CID 91593555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).