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

C34H61ClN4 — CID 170054239

IUPAC1-[(2Z,6E,9E,13Z)-10-(chloromethyl)-6-hexylidene-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine
SMILESCCCCC/C=C(\CC/C=C(/C)CN1CCN(C)CC1)CC/C=C(/CCl)CC/C=C(/C)CN1CCN(C)CC1
InChIInChI=1S/C34H61ClN4/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+
InChIKeyIQKRNNQKEFJFSR-VIKSOCESSA-N
MW561.34 g/mol
LogP7.39
Rot. Bonds18

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

1-[(2Z,6E,9E,13Z)-10-(chloromethyl)-6-hexylidene-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine (PubChem CID 170054239) has the molecular formula C34H61ClN4 and a molecular weight of 561.34 g/mol. Its IUPAC name is 1-[(2Z,6E,9E,13Z)-10-(chloromethyl)-6-hexylidene-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(2Z,6E,9E,13Z)-10-(chloromethyl)-6-hexylidene-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine
PubChem CID170054239
Molecular FormulaC34H61ClN4
Molecular Weight561.34 g/mol
Exact Mass560.46
IUPAC Name1-[(2Z,6E,9E,13Z)-10-(chloromethyl)-6-hexylidene-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine
SMILESCCCCC/C=C(\CC/C=C(/C)CN1CCN(C)CC1)CC/C=C(/CCl)CC/C=C(/C)CN1CCN(C)CC1
InChIInChI=1S/C34H61ClN4/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+
InChIKeyIQKRNNQKEFJFSR-VIKSOCESSA-N
XLogP7.39
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.34
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(2Z,6E)-6-(chloromethyl)-2-methyldodeca-2,6-dienyl]-4-methylpiperazine
CID 154986333
1-[(2Z,6Z,10Z)-2,6-dimethyl-10-[(Z)-4-methyl-5-(4-methylpiperazin-1-yl)pent-3-enyl]hexadeca-2,6,10-trienyl]-4-methylpiperazine
CID 154986371
lithium 1-[(2E,6Z,9Z,13E)-6-hexylidene-10-methanidyl-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine
CID 155617678
1-[(2E,6Z,10Z)-2,6-dimethyl-10-[(E)-4-methyl-5-(4-methylpiperazin-1-yl)pent-3-enyl]hexadeca-2,6,10-trienyl]-4-methylpiperazine
CID 155617679
1-[(2E,6E)-6-(chloromethyl)-2-methyldodeca-2,6-dienyl]-4-methylpiperazine
CID 156093694
lithium 1-[(2Z,6Z,9Z,13Z)-6-hexylidene-10-methanidyl-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine
CID 156682909
CID 173887168
CID 173887168
CID 173943121
CID 173943121

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,6E,9E,13Z)-10-(chloromethyl)-6-hexylidene-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine?
The IUPAC name of 1-[(2Z,6E,9E,13Z)-10-(chloromethyl)-6-hexylidene-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine (CID 170054239) is 1-[(2Z,6E,9E,13Z)-10-(chloromethyl)-6-hexylidene-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)-10-(chloromethyl)-6-hexylidene-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine?
The canonical SMILES for 1-[(2Z,6E,9E,13Z)-10-(chloromethyl)-6-hexylidene-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(/CCl)CC/C=C(/C)CN1CCN(C)CC1.
What is the InChIKey of 1-[(2Z,6E,9E,13Z)-10-(chloromethyl)-6-hexylidene-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine?
The InChIKey is IQKRNNQKEFJFSR-VIKSOCESSA-N. The full InChI is InChI=1S/C34H61ClN4/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)-10-(chloromethyl)-6-hexylidene-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine?
1-[(2Z,6E,9E,13Z)-10-(chloromethyl)-6-hexylidene-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine has a molecular weight of 561.34 g/mol, XLogP of 7.39, 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)-10-(chloromethyl)-6-hexylidene-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine is sourced from PubChem (CID 170054239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).