(Z)-5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride

C29H36Cl2N2O — CID 155535796

IUPAC(Z)-5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride
SMILESCc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C)CC3)cc2)cc1.Cl.Cl
InChIInChI=1S/C29H34N2O.2ClH/c1-23-10-12-25(13-11-23)29(28(9-6-22-32)24-7-4-3-5-8-24)26-14-16-27(17-15-26)31-20-18-30(2)19-21-31;;/h3-5,7-8,10-17,32H,6,9,18-22H2,1-2H3;2*1H/b29-28-;;
InChIKeyAYCXSBPYUFARSN-XLLSWMRESA-N
MW499.53 g/mol
LogP6.32
Rot. Bonds7

About (Z)-5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride

(Z)-5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride (PubChem CID 155535796) has the molecular formula C29H36Cl2N2O and a molecular weight of 499.53 g/mol. Its IUPAC name is (Z)-5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride.

Molecular Properties

Compound Name(Z)-5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride
PubChem CID155535796
Molecular FormulaC29H36Cl2N2O
Molecular Weight499.53 g/mol
Exact Mass498.22
IUPAC Name(Z)-5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride
SMILESCc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C)CC3)cc2)cc1.Cl.Cl
InChIInChI=1S/C29H34N2O.2ClH/c1-23-10-12-25(13-11-23)29(28(9-6-22-32)24-7-4-3-5-8-24)26-14-16-27(17-15-26)31-20-18-30(2)19-21-31;;/h3-5,7-8,10-17,32H,6,9,18-22H2,1-2H3;2*1H/b29-28-;;
InChIKeyAYCXSBPYUFARSN-XLLSWMRESA-N
XLogP6.32
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride?
The IUPAC name of (Z)-5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride (CID 155535796) is (Z)-5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride.
What is the SMILES notation for (Z)-5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride?
The canonical SMILES for (Z)-5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride is Cc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(N3CCN(C)CC3)cc2)cc1.Cl.Cl.
What is the InChIKey of (Z)-5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride?
The InChIKey is AYCXSBPYUFARSN-XLLSWMRESA-N. The full InChI is InChI=1S/C29H34N2O.2ClH/c1-23-10-12-25(13-11-23)29(28(9-6-22-32)24-7-4-3-5-8-24)26-14-16-27(17-15-26)31-20-18-30(2)19-21-31;;/h3-5,7-8,10-17,32H,6,9,18-22H2,1-2H3;2*1H/b29-28-;;.
What are the key properties of (Z)-5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride?
(Z)-5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride has a molecular weight of 499.53 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(4-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpent-4-en-1-ol;dihydrochloride is sourced from PubChem (CID 155535796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).