3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol;hydrochloride

C30H53ClN2O — CID 173004989

IUPAC3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(CCO)(Cc1ccccc1)N1C=NCC1.Cl
InChIInChI=1S/C30H52N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-30(23-26-33,32-25-24-31-28-32)27-29-20-17-16-18-21-29;/h16-18,20-21,28,33H,2-15,19,22-27H2,1H3;1H
InChIKeyTXVINHPMUZAESW-UHFFFAOYSA-N
MW493.22 g/mol
LogP8.38
Rot. Bonds21

About 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol;hydrochloride

3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol;hydrochloride (PubChem CID 173004989) has the molecular formula C30H53ClN2O and a molecular weight of 493.22 g/mol. Its IUPAC name is 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol;hydrochloride
PubChem CID173004989
Molecular FormulaC30H53ClN2O
Molecular Weight493.22 g/mol
Exact Mass492.38
IUPAC Name3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol;hydrochloride
SMILESCCCCCCCCCCCCCCCCCC(CCO)(Cc1ccccc1)N1C=NCC1.Cl
InChIInChI=1S/C30H52N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-30(23-26-33,32-25-24-31-28-32)27-29-20-17-16-18-21-29;/h16-18,20-21,28,33H,2-15,19,22-27H2,1H3;1H
InChIKeyTXVINHPMUZAESW-UHFFFAOYSA-N
XLogP8.38
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.22
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 57110470
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3-(benzylamino)-3-undecylpentane-1,5-diol
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[2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene
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3-benzyl-3-decyltridecan-2-one
CID 21201320
[2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene
CID 141409115

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol;hydrochloride?
The IUPAC name of 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol;hydrochloride (CID 173004989) is 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol;hydrochloride.
What is the SMILES notation for 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol;hydrochloride?
The canonical SMILES for 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol;hydrochloride is CCCCCCCCCCCCCCCCCC(CCO)(Cc1ccccc1)N1C=NCC1.Cl.
What is the InChIKey of 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol;hydrochloride?
The InChIKey is TXVINHPMUZAESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-30(23-26-33,32-25-24-31-28-32)27-29-20-17-16-18-21-29;/h16-18,20-21,28,33H,2-15,19,22-27H2,1H3;1H.
What are the key properties of 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol;hydrochloride?
3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol;hydrochloride has a molecular weight of 493.22 g/mol, XLogP of 8.38, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-(4,5-dihydroimidazol-1-yl)icosan-1-ol;hydrochloride is sourced from PubChem (CID 173004989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).