1-[1-benzyl-3-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]octadec-9-en-1-one

C30H49N2O2+ — CID 69339961

IUPAC1-[1-benzyl-3-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]octadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)C1=[N+](Cc2ccccc2)CCN1C(C)O
InChIInChI=1S/C30H49N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29(34)30-31(24-25-32(30)27(2)33)26-28-21-18-17-19-22-28/h10-11,17-19,21-22,27,33H,3-9,12-16,20,23-26H2,1-2H3/q+1
InChIKeyXMLNSDGBDJNAHQ-UHFFFAOYSA-N
MW469.73 g/mol
LogP6.86
Rot. Bonds19

About 1-[1-benzyl-3-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]octadec-9-en-1-one

1-[1-benzyl-3-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]octadec-9-en-1-one (PubChem CID 69339961) has the molecular formula C30H49N2O2+ and a molecular weight of 469.73 g/mol. Its IUPAC name is 1-[1-benzyl-3-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]octadec-9-en-1-one.

Molecular Properties

Compound Name1-[1-benzyl-3-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]octadec-9-en-1-one
PubChem CID69339961
Molecular FormulaC30H49N2O2+
Molecular Weight469.73 g/mol
Exact Mass469.38
IUPAC Name1-[1-benzyl-3-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]octadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)C1=[N+](Cc2ccccc2)CCN1C(C)O
InChIInChI=1S/C30H49N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29(34)30-31(24-25-32(30)27(2)33)26-28-21-18-17-19-22-28/h10-11,17-19,21-22,27,33H,3-9,12-16,20,23-26H2,1-2H3/q+1
InChIKeyXMLNSDGBDJNAHQ-UHFFFAOYSA-N
XLogP6.86
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.73
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[1-benzyl-3-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]octadec-9-en-1-one?
The IUPAC name of 1-[1-benzyl-3-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]octadec-9-en-1-one (CID 69339961) is 1-[1-benzyl-3-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]octadec-9-en-1-one.
What is the SMILES notation for 1-[1-benzyl-3-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]octadec-9-en-1-one?
The canonical SMILES for 1-[1-benzyl-3-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]octadec-9-en-1-one is CCCCCCCCC=CCCCCCCCC(=O)C1=[N+](Cc2ccccc2)CCN1C(C)O.
What is the InChIKey of 1-[1-benzyl-3-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]octadec-9-en-1-one?
The InChIKey is XMLNSDGBDJNAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29(34)30-31(24-25-32(30)27(2)33)26-28-21-18-17-19-22-28/h10-11,17-19,21-22,27,33H,3-9,12-16,20,23-26H2,1-2H3/q+1.
What are the key properties of 1-[1-benzyl-3-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]octadec-9-en-1-one?
1-[1-benzyl-3-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]octadec-9-en-1-one has a molecular weight of 469.73 g/mol, XLogP of 6.86, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-3-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-2-yl]octadec-9-en-1-one is sourced from PubChem (CID 69339961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).