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

C34H61LiN4 — CID 156682909

IUPAClithium 1-[(2Z,6Z,9Z,13Z)-6-hexylidene-10-methanidyl-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine
SMILES[CH2-]/C(=C/CC/C(=C/CCCCC)CC/C=C(/C)CN1CCN(C)CC1)CC/C=C(/C)CN1CCN(C)CC1.[Li+]
InChIInChI=1S/C34H61N4.Li/c1-7-8-9-10-18-34(20-13-17-33(4)30-38-27-23-36(6)24-28-38)19-12-15-31(2)14-11-16-32(3)29-37-25-21-35(5)22-26-37;/h15-18H,2,7-14,19-30H2,1,3-6H3;/q-1;+1/b31-15-,32-16-,33-17-,34-18-;
InChIKeyFMAOJHNOTPTDPR-TXHLICDCSA-N
MW532.83 g/mol
LogP3.99
Rot. Bonds17

About 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

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 (PubChem CID 156682909) has the molecular formula C34H61LiN4 and a molecular weight of 532.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium 1-[(2Z,6Z,9Z,13Z)-6-hexylidene-10-methanidyl-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine
PubChem CID156682909
Molecular FormulaC34H61LiN4
Molecular Weight532.83 g/mol
Exact Mass532.51
IUPAC Namelithium 1-[(2Z,6Z,9Z,13Z)-6-hexylidene-10-methanidyl-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine
SMILES[CH2-]/C(=C/CC/C(=C/CCCCC)CC/C=C(/C)CN1CCN(C)CC1)CC/C=C(/C)CN1CCN(C)CC1.[Li+]
InChIInChI=1S/C34H61N4.Li/c1-7-8-9-10-18-34(20-13-17-33(4)30-38-27-23-36(6)24-28-38)19-12-15-31(2)14-11-16-32(3)29-37-25-21-35(5)22-26-37;/h15-18H,2,7-14,19-30H2,1,3-6H3;/q-1;+1/b31-15-,32-16-,33-17-,34-18-;
InChIKeyFMAOJHNOTPTDPR-TXHLICDCSA-N
XLogP3.99
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.83
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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)-6-methanidyl-2-methyldodeca-2,6-dienyl]-4-methylpiperazine
CID 155617675
1-[(2E,6Z)-2,6-dimethyldodeca-2,6-dienyl]-4-methylpiperazine
CID 155617676
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
lithium 1-[(2Z,6Z)-6-methanidyl-2-methyldodeca-2,6-dienyl]-4-methylpiperazine
CID 156682907
lithium;1-[(2Z,6Z)-6-methanidyl-2-methyldodeca-2,6-dienyl]-4-methylpiperazine;1-methyl-4-[(2Z)-2-methyl-6-methylideneocta-2,7-dienyl]piperazine
CID 158727078
lithium;1-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienyl]-4-methylpiperazine;1-methyl-4-[(2E)-2-methyl-6-methylideneocta-2,7-dienyl]piperazine
CID 158727079
1,4-dimethyl-3,6-dihydro-2H-pyridine;1,4-dimethylpiperazine;ethane;1-methylpiperidine
CID 159061452
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;1-methyl-4-[(2Z)-2-methyl-6-methylideneocta-2,7-dienyl]piperazine
CID 161595408
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;1-methyl-4-[(2E)-2-methyl-6-methylideneocta-2,7-dienyl]piperazine
CID 161595409
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [CH2-]/C(=C/CC/C(=C/CCCCC)CC/C=C(/C)CN1CCN(C)CC1)CC/C=C(/C)CN1CCN(C)CC1.[Li+].
What is the InChIKey of 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?
The InChIKey is FMAOJHNOTPTDPR-TXHLICDCSA-N. The full InChI is InChI=1S/C34H61N4.Li/c1-7-8-9-10-18-34(20-13-17-33(4)30-38-27-23-36(6)24-28-38)19-12-15-31(2)14-11-16-32(3)29-37-25-21-35(5)22-26-37;/h15-18H,2,7-14,19-30H2,1,3-6H3;/q-1;+1/b31-15-,32-16-,33-17-,34-18-;.
What are the key properties of 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?
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 has a molecular weight of 532.83 g/mol, XLogP of 3.99, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156682909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).