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

C34H61LiN4 — CID 155617678

IUPAClithium 1-[(2E,6Z,9Z,13E)-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-VZAZNFMBSA-N
MW532.83 g/mol
LogP3.99
Rot. Bonds17

About 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

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 (PubChem CID 155617678) has the molecular formula C34H61LiN4 and a molecular weight of 532.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium 1-[(2E,6Z,9Z,13E)-6-hexylidene-10-methanidyl-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine
PubChem CID155617678
Molecular FormulaC34H61LiN4
Molecular Weight532.83 g/mol
Exact Mass532.51
IUPAC Namelithium 1-[(2E,6Z,9Z,13E)-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-VZAZNFMBSA-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-[(2E,6Z,9Z,13E)-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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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-[(2E,6Z,9Z,13E)-6-hexylidene-10-methanidyl-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine?
The InChIKey is FMAOJHNOTPTDPR-VZAZNFMBSA-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-[(2E,6Z,9Z,13E)-6-hexylidene-10-methanidyl-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine?
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 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-[(2E,6Z,9Z,13E)-6-hexylidene-10-methanidyl-2,14-dimethyl-15-(4-methylpiperazin-1-yl)pentadeca-2,9,13-trienyl]-4-methylpiperazine is sourced from PubChem (CID 155617678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).