1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine

C34H61IN4 — CID 170054241

About 1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine

1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine (PubChem CID 170054241) has the molecular formula C34H61IN4 and a molecular weight of 652.79 g/mol. Its IUPAC name is 1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine.

Molecular Properties

• Compound Name: 1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine
• PubChem CID: 170054241
• Molecular Formula: C34H61IN4
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.39
• IUPAC Name: 1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine
• SMILES: CCCCC/C=C(\CC/C=C(/C)CN1CCN(C)CC1)CC/C=C(/CI)CC/C=C(/C)CN1CCN(C)CC1
• InChI: InChI=1S/C34H61IN4/c1-6-7-8-9-15-33(16-10-13-31(2)29-38-24-20-36(4)21-25-38)17-12-19-34(28-35)18-11-14-32(3)30-39-26-22-37(5)23-27-39/h13-15,19H,6-12,16-18,20-30H2,1-5H3/b31-13-,32-14-,33-15+,34-19+
• InChIKey: AHBCZOKFIXDLCO-VIKSOCESSA-N
• XLogP: 7.58
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine?

The IUPAC name of 1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine (CID 170054241) is 1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine.

What is the SMILES notation for 1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine?

The canonical SMILES for 1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine is CCCCC/C=C(\CC/C=C(/C)CN1CCN(C)CC1)CC/C=C(/CI)CC/C=C(/C)CN1CCN(C)CC1.

What is the InChIKey of 1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine?

The InChIKey is AHBCZOKFIXDLCO-VIKSOCESSA-N. The full InChI is InChI=1S/C34H61IN4/c1-6-7-8-9-15-33(16-10-13-31(2)29-38-24-20-36(4)21-25-38)17-12-19-34(28-35)18-11-14-32(3)30-39-26-22-37(5)23-27-39/h13-15,19H,6-12,16-18,20-30H2,1-5H3/b31-13-,32-14-,33-15+,34-19+.

What are the key properties of 1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine?

1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine has a molecular weight of 652.79 g/mol, XLogP of 7.58, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine is sourced from PubChem (CID 170054241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).