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

C35H63IN4 — CID 170054378

IUPAC1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methyl-1,4-diazepane
SMILESCCCCC/C=C(\CC/C=C(/C)CN1CCCN(C)CC1)CC/C=C(/CI)CC/C=C(/C)CN1CCN(C)CC1
InChIInChI=1S/C35H63IN4/c1-6-7-8-9-16-34(17-10-14-32(2)30-39-22-13-21-37(4)23-26-39)18-12-20-35(29-36)19-11-15-33(3)31-40-27-24-38(5)25-28-40/h14-16,20H,6-13,17-19,21-31H2,1-5H3/b32-14-,33-15-,34-16+,35-20+
InChIKeyMCVONCUDEDVJDY-OQWHNZQPSA-N
MW666.82 g/mol
LogP7.97
Rot. Bonds18

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

1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methyl-1,4-diazepane (PubChem CID 170054378) has the molecular formula C35H63IN4 and a molecular weight of 666.82 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-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methyl-1,4-diazepane
PubChem CID170054378
Molecular FormulaC35H63IN4
Molecular Weight666.82 g/mol
Exact Mass666.41
IUPAC Name1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methyl-1,4-diazepane
SMILESCCCCC/C=C(\CC/C=C(/C)CN1CCCN(C)CC1)CC/C=C(/CI)CC/C=C(/C)CN1CCN(C)CC1
InChIInChI=1S/C35H63IN4/c1-6-7-8-9-16-34(17-10-14-32(2)30-39-22-13-21-37(4)23-26-39)18-12-20-35(29-36)19-11-15-33(3)31-40-27-24-38(5)25-28-40/h14-16,20H,6-13,17-19,21-31H2,1-5H3/b32-14-,33-15-,34-16+,35-20+
InChIKeyMCVONCUDEDVJDY-OQWHNZQPSA-N
XLogP7.97
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 57.97
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

1-[(2E,6Z)-2,6-dimethyldodeca-2,6-dienyl]-4-methylpiperazine
CID 155617676
1-[(E)-2-methylnon-2-enyl]piperidine
CID 10966138
1-[(Z)-6-(iodomethyl)-2-methyldodec-2-enyl]-4-methylpiperazine
CID 170054353
4-[(2Z,6E)-6-(chloromethyl)-2-methyldodeca-2,6-dienyl]morpholine
CID 154986326
1-methyl-4-[(2Z)-2-methyl-6-methylideneocta-2,7-dienyl]piperazine
CID 146877130
lithium 4-[(2Z,6Z)-6-methanidyl-2-methyldodeca-2,6-dienyl]morpholine
CID 156682915
4-methyl-11-octyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 12011737
4-methylhexadec-4-ene
CID 174447790
(E)-9-methylnonadec-9-ene
CID 14783585
6-methyldocos-6-ene
CID 629460
7-methylhenicos-7-ene
CID 173033031
(E)-10-methylnonadec-9-ene
CID 5364653

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-methyl-1,4-diazepane?
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-methyl-1,4-diazepane (CID 170054378) is 1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methyl-1,4-diazepane.
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-methyl-1,4-diazepane?
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-methyl-1,4-diazepane is CCCCC/C=C(\CC/C=C(/C)CN1CCCN(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-methyl-1,4-diazepane?
The InChIKey is MCVONCUDEDVJDY-OQWHNZQPSA-N. The full InChI is InChI=1S/C35H63IN4/c1-6-7-8-9-16-34(17-10-14-32(2)30-39-22-13-21-37(4)23-26-39)18-12-20-35(29-36)19-11-15-33(3)31-40-27-24-38(5)25-28-40/h14-16,20H,6-13,17-19,21-31H2,1-5H3/b32-14-,33-15-,34-16+,35-20+.
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-methyl-1,4-diazepane?
1-[(2Z,6E,9E,13Z)-6-hexylidene-10-(iodomethyl)-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methyl-1,4-diazepane has a molecular weight of 666.82 g/mol, XLogP of 7.97, 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-methyl-1,4-diazepane is sourced from PubChem (CID 170054378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).