1-[(E)-2-methylsulfanyl-1-phenylhept-1-enyl]imidazole;hydrochloride

C17H23ClN2S — CID 175092281

IUPAC1-[(E)-2-methylsulfanyl-1-phenylhept-1-enyl]imidazole;hydrochloride
SMILESCCCCC/C(SC)=C(/c1ccccc1)n1ccnc1.Cl
InChIInChI=1S/C17H22N2S.ClH/c1-3-4-6-11-16(20-2)17(19-13-12-18-14-19)15-9-7-5-8-10-15;/h5,7-10,12-14H,3-4,6,11H2,1-2H3;1H/b17-16+;
InChIKeyDSIATGUUQJKJEK-CMBBICFISA-N
MW322.91 g/mol
LogP5.47
Rot. Bonds7

About 1-[(E)-2-methylsulfanyl-1-phenylhept-1-enyl]imidazole;hydrochloride

1-[(E)-2-methylsulfanyl-1-phenylhept-1-enyl]imidazole;hydrochloride (PubChem CID 175092281) has the molecular formula C17H23ClN2S and a molecular weight of 322.91 g/mol. Its IUPAC name is 1-[(E)-2-methylsulfanyl-1-phenylhept-1-enyl]imidazole;hydrochloride.

Molecular Properties

Compound Name1-[(E)-2-methylsulfanyl-1-phenylhept-1-enyl]imidazole;hydrochloride
PubChem CID175092281
Molecular FormulaC17H23ClN2S
Molecular Weight322.91 g/mol
Exact Mass322.13
IUPAC Name1-[(E)-2-methylsulfanyl-1-phenylhept-1-enyl]imidazole;hydrochloride
SMILESCCCCC/C(SC)=C(/c1ccccc1)n1ccnc1.Cl
InChIInChI=1S/C17H22N2S.ClH/c1-3-4-6-11-16(20-2)17(19-13-12-18-14-19)15-9-7-5-8-10-15;/h5,7-10,12-14H,3-4,6,11H2,1-2H3;1H/b17-16+;
InChIKeyDSIATGUUQJKJEK-CMBBICFISA-N
XLogP5.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.91
LogP ≤ 55.47
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-methylsulfanyl-1-phenylhept-1-enyl]imidazole;hydrochloride?
The IUPAC name of 1-[(E)-2-methylsulfanyl-1-phenylhept-1-enyl]imidazole;hydrochloride (CID 175092281) is 1-[(E)-2-methylsulfanyl-1-phenylhept-1-enyl]imidazole;hydrochloride.
What is the SMILES notation for 1-[(E)-2-methylsulfanyl-1-phenylhept-1-enyl]imidazole;hydrochloride?
The canonical SMILES for 1-[(E)-2-methylsulfanyl-1-phenylhept-1-enyl]imidazole;hydrochloride is CCCCC/C(SC)=C(/c1ccccc1)n1ccnc1.Cl.
What is the InChIKey of 1-[(E)-2-methylsulfanyl-1-phenylhept-1-enyl]imidazole;hydrochloride?
The InChIKey is DSIATGUUQJKJEK-CMBBICFISA-N. The full InChI is InChI=1S/C17H22N2S.ClH/c1-3-4-6-11-16(20-2)17(19-13-12-18-14-19)15-9-7-5-8-10-15;/h5,7-10,12-14H,3-4,6,11H2,1-2H3;1H/b17-16+;.
What are the key properties of 1-[(E)-2-methylsulfanyl-1-phenylhept-1-enyl]imidazole;hydrochloride?
1-[(E)-2-methylsulfanyl-1-phenylhept-1-enyl]imidazole;hydrochloride has a molecular weight of 322.91 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-methylsulfanyl-1-phenylhept-1-enyl]imidazole;hydrochloride is sourced from PubChem (CID 175092281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).