1-[2-[(Z)-octadec-9-enyl]-1H-imidazol-3-ium-3-yl]ethanol

C23H43N2O+ — CID 141421691

IUPAC1-[2-[(Z)-octadec-9-enyl]-1H-imidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCC/C=C\CCCCCCCCc1[nH]cc[n+]1C(C)O
InChIInChI=1S/C23H42N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24-20-21-25(23)22(2)26/h10-11,20-22,26H,3-9,12-19H2,1-2H3/p+1/b11-10-
InChIKeySKXQPEXOBBRKMN-KHPPLWFESA-O
MW363.61 g/mol
LogP6.39
Rot. Bonds17

About 1-[2-[(Z)-octadec-9-enyl]-1H-imidazol-3-ium-3-yl]ethanol

1-[2-[(Z)-octadec-9-enyl]-1H-imidazol-3-ium-3-yl]ethanol (PubChem CID 141421691) has the molecular formula C23H43N2O+ and a molecular weight of 363.61 g/mol. Its IUPAC name is 1-[2-[(Z)-octadec-9-enyl]-1H-imidazol-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name1-[2-[(Z)-octadec-9-enyl]-1H-imidazol-3-ium-3-yl]ethanol
PubChem CID141421691
Molecular FormulaC23H43N2O+
Molecular Weight363.61 g/mol
Exact Mass363.34
IUPAC Name1-[2-[(Z)-octadec-9-enyl]-1H-imidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCC/C=C\CCCCCCCCc1[nH]cc[n+]1C(C)O
InChIInChI=1S/C23H42N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24-20-21-25(23)22(2)26/h10-11,20-22,26H,3-9,12-19H2,1-2H3/p+1/b11-10-
InChIKeySKXQPEXOBBRKMN-KHPPLWFESA-O
XLogP6.39
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.61
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[2-[(Z)-octadec-9-enyl]-1H-imidazol-3-ium-3-yl]ethanol with MolForge

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Related Compounds

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
2-hexyl-3-pentan-2-yl-1H-imidazol-3-ium hexafluorophosphate
CID 175851643
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
CID 137364034
2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium
CID 69388464
3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate
CID 157262025
2-methyl-3-tetradec-1-enyl-1H-imidazol-3-ium
CID 172747712
tetracos-5-en-2-ol
CID 173208999
(Z)-henicos-12-en-2-ol
CID 141141779
icos-9-en-2-ol
CID 91416664
(E)-dodec-5-en-2-ol
CID 10511710

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(Z)-octadec-9-enyl]-1H-imidazol-3-ium-3-yl]ethanol?
The IUPAC name of 1-[2-[(Z)-octadec-9-enyl]-1H-imidazol-3-ium-3-yl]ethanol (CID 141421691) is 1-[2-[(Z)-octadec-9-enyl]-1H-imidazol-3-ium-3-yl]ethanol.
What is the SMILES notation for 1-[2-[(Z)-octadec-9-enyl]-1H-imidazol-3-ium-3-yl]ethanol?
The canonical SMILES for 1-[2-[(Z)-octadec-9-enyl]-1H-imidazol-3-ium-3-yl]ethanol is CCCCCCCC/C=C\CCCCCCCCc1[nH]cc[n+]1C(C)O.
What is the InChIKey of 1-[2-[(Z)-octadec-9-enyl]-1H-imidazol-3-ium-3-yl]ethanol?
The InChIKey is SKXQPEXOBBRKMN-KHPPLWFESA-O. The full InChI is InChI=1S/C23H42N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24-20-21-25(23)22(2)26/h10-11,20-22,26H,3-9,12-19H2,1-2H3/p+1/b11-10-.
What are the key properties of 1-[2-[(Z)-octadec-9-enyl]-1H-imidazol-3-ium-3-yl]ethanol?
1-[2-[(Z)-octadec-9-enyl]-1H-imidazol-3-ium-3-yl]ethanol has a molecular weight of 363.61 g/mol, XLogP of 6.39, 17 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(Z)-octadec-9-enyl]-1H-imidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 141421691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).