1-(3-benzylimidazol-4-yl)-5-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)ethyl]pentan-3-ol;hydrochloride

C33H41ClN2O — CID 14535968

IUPAC1-(3-benzylimidazol-4-yl)-5-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)ethyl]pentan-3-ol;hydrochloride
SMILESCc1cccc(C)c1CCC(O)(CCc1c(C)cccc1C)CCc1cncn1Cc1ccccc1.Cl
InChIInChI=1S/C33H40N2O.ClH/c1-25-10-8-11-26(2)31(25)17-20-33(36,21-18-32-27(3)12-9-13-28(32)4)19-16-30-22-34-24-35(30)23-29-14-6-5-7-15-29;/h5-15,22,24,36H,16-21,23H2,1-4H3;1H
InChIKeyQSSVOYVGNSUOHA-UHFFFAOYSA-N
MW517.16 g/mol
LogP7.52
Rot. Bonds11

About 1-(3-benzylimidazol-4-yl)-5-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)ethyl]pentan-3-ol;hydrochloride

1-(3-benzylimidazol-4-yl)-5-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)ethyl]pentan-3-ol;hydrochloride (PubChem CID 14535968) has the molecular formula C33H41ClN2O and a molecular weight of 517.16 g/mol. Its IUPAC name is 1-(3-benzylimidazol-4-yl)-5-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)ethyl]pentan-3-ol;hydrochloride.

Molecular Properties

Compound Name1-(3-benzylimidazol-4-yl)-5-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)ethyl]pentan-3-ol;hydrochloride
PubChem CID14535968
Molecular FormulaC33H41ClN2O
Molecular Weight517.16 g/mol
Exact Mass516.29
IUPAC Name1-(3-benzylimidazol-4-yl)-5-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)ethyl]pentan-3-ol;hydrochloride
SMILESCc1cccc(C)c1CCC(O)(CCc1c(C)cccc1C)CCc1cncn1Cc1ccccc1.Cl
InChIInChI=1S/C33H40N2O.ClH/c1-25-10-8-11-26(2)31(25)17-20-33(36,21-18-32-27(3)12-9-13-28(32)4)19-16-30-22-34-24-35(30)23-29-14-6-5-7-15-29;/h5-15,22,24,36H,16-21,23H2,1-4H3;1H
InChIKeyQSSVOYVGNSUOHA-UHFFFAOYSA-N
XLogP7.52
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.16
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylimidazol-4-yl)-5-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)ethyl]pentan-3-ol;hydrochloride?
The IUPAC name of 1-(3-benzylimidazol-4-yl)-5-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)ethyl]pentan-3-ol;hydrochloride (CID 14535968) is 1-(3-benzylimidazol-4-yl)-5-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)ethyl]pentan-3-ol;hydrochloride.
What is the SMILES notation for 1-(3-benzylimidazol-4-yl)-5-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)ethyl]pentan-3-ol;hydrochloride?
The canonical SMILES for 1-(3-benzylimidazol-4-yl)-5-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)ethyl]pentan-3-ol;hydrochloride is Cc1cccc(C)c1CCC(O)(CCc1c(C)cccc1C)CCc1cncn1Cc1ccccc1.Cl.
What is the InChIKey of 1-(3-benzylimidazol-4-yl)-5-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)ethyl]pentan-3-ol;hydrochloride?
The InChIKey is QSSVOYVGNSUOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O.ClH/c1-25-10-8-11-26(2)31(25)17-20-33(36,21-18-32-27(3)12-9-13-28(32)4)19-16-30-22-34-24-35(30)23-29-14-6-5-7-15-29;/h5-15,22,24,36H,16-21,23H2,1-4H3;1H.
What are the key properties of 1-(3-benzylimidazol-4-yl)-5-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)ethyl]pentan-3-ol;hydrochloride?
1-(3-benzylimidazol-4-yl)-5-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)ethyl]pentan-3-ol;hydrochloride has a molecular weight of 517.16 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylimidazol-4-yl)-5-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)ethyl]pentan-3-ol;hydrochloride is sourced from PubChem (CID 14535968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).