2-[2-[(E)-heptadec-8-enyl]-1H-imidazol-3-ium-3-yl]ethanol

C22H41N2O+ — CID 58695094

IUPAC2-[2-[(E)-heptadec-8-enyl]-1H-imidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCC/C=C/CCCCCCCc1[nH]cc[n+]1CCO
InChIInChI=1S/C22H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h9-10,18-19,25H,2-8,11-17,20-21H2,1H3/p+1/b10-9+
InChIKeyNFTTYUFHOXGXGP-MDZDMXLPSA-O
MW349.58 g/mol
LogP5.48
Rot. Bonds17

About 2-[2-[(E)-heptadec-8-enyl]-1H-imidazol-3-ium-3-yl]ethanol

2-[2-[(E)-heptadec-8-enyl]-1H-imidazol-3-ium-3-yl]ethanol (PubChem CID 58695094) has the molecular formula C22H41N2O+ and a molecular weight of 349.58 g/mol. Its IUPAC name is 2-[2-[(E)-heptadec-8-enyl]-1H-imidazol-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name2-[2-[(E)-heptadec-8-enyl]-1H-imidazol-3-ium-3-yl]ethanol
PubChem CID58695094
Molecular FormulaC22H41N2O+
Molecular Weight349.58 g/mol
Exact Mass349.32
IUPAC Name2-[2-[(E)-heptadec-8-enyl]-1H-imidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCC/C=C/CCCCCCCc1[nH]cc[n+]1CCO
InChIInChI=1S/C22H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h9-10,18-19,25H,2-8,11-17,20-21H2,1H3/p+1/b10-9+
InChIKeyNFTTYUFHOXGXGP-MDZDMXLPSA-O
XLogP5.48
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.58
LogP ≤ 55.48
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 2-[2-[(E)-heptadec-8-enyl]-1H-imidazol-3-ium-3-yl]ethanol with MolForge

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Related Compounds

(Z,8R)-1-(1H-imidazol-2-yl)heptadec-11-en-8-ol
CID 42604253
(Z,7R)-17-(1H-imidazol-2-yl)heptadec-9-en-7-ol
CID 42604660
2-[(E)-heptadec-8-enyl]-1H-imidazole
CID 44582982
1-(3-dodecyl-1H-imidazol-3-ium-2-yl)ethanol
CID 3008074
Oleyl-imidazole
CID 124092585
1H-Imidazolium, 1-ethyl-2-(8-heptadecen-1-yl)-3-(2-hydroxyethyl)-, ethyl sulfate (1:1)
CID 16205235
2-Non-6-enyl-1h-imidazole
CID 86054403
1-(3-tetradecyl-1H-imidazol-3-ium-2-yl)ethanol
CID 91550431
2-[3-ethyl-2-[(E)-heptadec-8-enyl]imidazol-1-ium-1-yl]ethanol
CID 16205236
2-undec-2-enyl-1H-imidazole
CID 53769846
3-methyl-2-octadec-9-enyl-1H-imidazol-3-ium
CID 53794831
2-heptadec-2-enyl-1H-imidazole
CID 53820847

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-heptadec-8-enyl]-1H-imidazol-3-ium-3-yl]ethanol?
The IUPAC name of 2-[2-[(E)-heptadec-8-enyl]-1H-imidazol-3-ium-3-yl]ethanol (CID 58695094) is 2-[2-[(E)-heptadec-8-enyl]-1H-imidazol-3-ium-3-yl]ethanol.
What is the SMILES notation for 2-[2-[(E)-heptadec-8-enyl]-1H-imidazol-3-ium-3-yl]ethanol?
The canonical SMILES for 2-[2-[(E)-heptadec-8-enyl]-1H-imidazol-3-ium-3-yl]ethanol is CCCCCCCC/C=C/CCCCCCCc1[nH]cc[n+]1CCO.
What is the InChIKey of 2-[2-[(E)-heptadec-8-enyl]-1H-imidazol-3-ium-3-yl]ethanol?
The InChIKey is NFTTYUFHOXGXGP-MDZDMXLPSA-O. The full InChI is InChI=1S/C22H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-18-19-24(22)20-21-25/h9-10,18-19,25H,2-8,11-17,20-21H2,1H3/p+1/b10-9+.
What are the key properties of 2-[2-[(E)-heptadec-8-enyl]-1H-imidazol-3-ium-3-yl]ethanol?
2-[2-[(E)-heptadec-8-enyl]-1H-imidazol-3-ium-3-yl]ethanol has a molecular weight of 349.58 g/mol, XLogP of 5.48, 17 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-heptadec-8-enyl]-1H-imidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 58695094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).