(Z)-1-[2-benzyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-4-yl]octadec-9-en-1-one;hydrochloride

C30H49ClN2O2 — CID 141119505

IUPAC(Z)-1-[2-benzyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-4-yl]octadec-9-en-1-one;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C1CN(CCO)C(Cc2ccccc2)=N1.Cl
InChIInChI=1S/C30H48N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29(34)28-26-32(23-24-33)30(31-28)25-27-20-17-16-18-21-27;/h9-10,16-18,20-21,28,33H,2-8,11-15,19,22-26H2,1H3;1H/b10-9-;
InChIKeyAHSBFUBAYHUAFD-KVVVOXFISA-N
MW505.19 g/mol
LogP7.33
Rot. Bonds20

About (Z)-1-[2-benzyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-4-yl]octadec-9-en-1-one;hydrochloride

(Z)-1-[2-benzyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-4-yl]octadec-9-en-1-one;hydrochloride (PubChem CID 141119505) has the molecular formula C30H49ClN2O2 and a molecular weight of 505.19 g/mol. Its IUPAC name is (Z)-1-[2-benzyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-4-yl]octadec-9-en-1-one;hydrochloride.

Molecular Properties

Compound Name(Z)-1-[2-benzyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-4-yl]octadec-9-en-1-one;hydrochloride
PubChem CID141119505
Molecular FormulaC30H49ClN2O2
Molecular Weight505.19 g/mol
Exact Mass504.35
IUPAC Name(Z)-1-[2-benzyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-4-yl]octadec-9-en-1-one;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C1CN(CCO)C(Cc2ccccc2)=N1.Cl
InChIInChI=1S/C30H48N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29(34)28-26-32(23-24-33)30(31-28)25-27-20-17-16-18-21-27;/h9-10,16-18,20-21,28,33H,2-8,11-15,19,22-26H2,1H3;1H/b10-9-;
InChIKeyAHSBFUBAYHUAFD-KVVVOXFISA-N
XLogP7.33
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.19
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-benzyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-4-yl]octadec-9-en-1-one;hydrochloride?
The IUPAC name of (Z)-1-[2-benzyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-4-yl]octadec-9-en-1-one;hydrochloride (CID 141119505) is (Z)-1-[2-benzyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-4-yl]octadec-9-en-1-one;hydrochloride.
What is the SMILES notation for (Z)-1-[2-benzyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-4-yl]octadec-9-en-1-one;hydrochloride?
The canonical SMILES for (Z)-1-[2-benzyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-4-yl]octadec-9-en-1-one;hydrochloride is CCCCCCCC/C=C\CCCCCCCC(=O)C1CN(CCO)C(Cc2ccccc2)=N1.Cl.
What is the InChIKey of (Z)-1-[2-benzyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-4-yl]octadec-9-en-1-one;hydrochloride?
The InChIKey is AHSBFUBAYHUAFD-KVVVOXFISA-N. The full InChI is InChI=1S/C30H48N2O2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29(34)28-26-32(23-24-33)30(31-28)25-27-20-17-16-18-21-27;/h9-10,16-18,20-21,28,33H,2-8,11-15,19,22-26H2,1H3;1H/b10-9-;.
What are the key properties of (Z)-1-[2-benzyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-4-yl]octadec-9-en-1-one;hydrochloride?
(Z)-1-[2-benzyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-4-yl]octadec-9-en-1-one;hydrochloride has a molecular weight of 505.19 g/mol, XLogP of 7.33, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-benzyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-4-yl]octadec-9-en-1-one;hydrochloride is sourced from PubChem (CID 141119505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).