(E)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride

C29H35Cl2N3O3 — CID 162676781

About (E)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride

(E)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride (PubChem CID 162676781) has the molecular formula C29H35Cl2N3O3 and a molecular weight of 544.52 g/mol. Its IUPAC name is (E)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride.

Molecular Properties

• Compound Name: (E)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride
• PubChem CID: 162676781
• Molecular Formula: C29H35Cl2N3O3
• Molecular Weight: 544.52 g/mol
• Exact Mass: 543.21
• IUPAC Name: (E)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride
• SMILES: CN1CCN(Cc2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1.Cl.Cl
• InChI: InChI=1S/C29H33N3O3.2ClH/c1-30-17-19-31(20-18-30)22-23-9-11-25(12-10-23)29(26-13-15-27(16-14-26)32(34)35)28(8-5-21-33)24-6-3-2-4-7-24;;/h2-4,6-7,9-16,33H,5,8,17-22H2,1H3;2*1H/b29-28+
• InChIKey: UCIMILFIFJETNJ-NTDCDQSISA-N
• XLogP: 5.92
• TPSA: 69.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.52
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride?

The IUPAC name of (E)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride (CID 162676781) is (E)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride.

What is the SMILES notation for (E)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride?

The canonical SMILES for (E)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride is CN1CCN(Cc2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1.Cl.Cl.

What is the InChIKey of (E)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride?

The InChIKey is UCIMILFIFJETNJ-NTDCDQSISA-N. The full InChI is InChI=1S/C29H33N3O3.2ClH/c1-30-17-19-31(20-18-30)22-23-9-11-25(12-10-23)29(26-13-15-27(16-14-26)32(34)35)28(8-5-21-33)24-6-3-2-4-7-24;;/h2-4,6-7,9-16,33H,5,8,17-22H2,1H3;2*1H/b29-28+;;.

What are the key properties of (E)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride?

(E)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride has a molecular weight of 544.52 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride is sourced from PubChem (CID 162676781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).