2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol

C22H41N2O+ — CID 67100159

IUPAC2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol
SMILESCCCCCCCCCCCCCCC=CCc1[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/h15-16,18-19,25H,2-14,17,20-21H2,1H3/p+1
InChIKeyXWSIQQDYTGYZQN-UHFFFAOYSA-O
MW349.58 g/mol
LogP5.48
Rot. Bonds17

About 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol

2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol (PubChem CID 67100159) has the molecular formula C22H41N2O+ and a molecular weight of 349.58 g/mol. Its IUPAC name is 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol.

Molecular Properties

Compound Name2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol
PubChem CID67100159
Molecular FormulaC22H41N2O+
Molecular Weight349.58 g/mol
Exact Mass349.32
IUPAC Name2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol
SMILESCCCCCCCCCCCCCCC=CCc1[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/h15-16,18-19,25H,2-14,17,20-21H2,1H3/p+1
InChIKeyXWSIQQDYTGYZQN-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol?
The IUPAC name of 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol (CID 67100159) is 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol.
What is the SMILES notation for 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol?
The canonical SMILES for 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol is CCCCCCCCCCCCCCC=CCc1[nH]cc[n+]1CCO.
What is the InChIKey of 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol?
The InChIKey is XWSIQQDYTGYZQN-UHFFFAOYSA-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/h15-16,18-19,25H,2-14,17,20-21H2,1H3/p+1.
What are the key properties of 2-(2-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol?
2-(2-heptadec-2-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-heptadec-2-enyl-1H-imidazol-3-ium-3-yl)ethanol is sourced from PubChem (CID 67100159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).