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

C34H61LiN4 — CID 158727078

IUPAClithium;1-[(2Z,6Z)-6-methanidyl-2-methyldodeca-2,6-dienyl]-4-methylpiperazine;1-methyl-4-[(2Z)-2-methyl-6-methylideneocta-2,7-dienyl]piperazine
SMILESC=CC(=C)CC/C=C(/C)CN1CCN(C)CC1.[CH2-]/C(=C/CCCCC)CC/C=C(/C)CN1CCN(C)CC1.[Li+]
InChIInChI=1S/C19H35N2.C15H26N2.Li/c1-5-6-7-8-10-18(2)11-9-12-19(3)17-21-15-13-20(4)14-16-21;1-5-14(2)7-6-8-15(3)13-17-11-9-16(4)10-12-17;/h10,12H,2,5-9,11,13-17H2,1,3-4H3;5,8H,1-2,6-7,9-13H2,3-4H3;/q-1;;+1/b18-10-,19-12-;15-8-;
InChIKeyPXBLVBVBQUPNTD-XRMWIVJZSA-N
MW532.83 g/mol
LogP4.01
Rot. Bonds15

About 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

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 (PubChem CID 158727078) has the molecular formula C34H61LiN4 and a molecular weight of 532.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;1-[(2Z,6Z)-6-methanidyl-2-methyldodeca-2,6-dienyl]-4-methylpiperazine;1-methyl-4-[(2Z)-2-methyl-6-methylideneocta-2,7-dienyl]piperazine
PubChem CID158727078
Molecular FormulaC34H61LiN4
Molecular Weight532.83 g/mol
Exact Mass532.51
IUPAC Namelithium;1-[(2Z,6Z)-6-methanidyl-2-methyldodeca-2,6-dienyl]-4-methylpiperazine;1-methyl-4-[(2Z)-2-methyl-6-methylideneocta-2,7-dienyl]piperazine
SMILESC=CC(=C)CC/C=C(/C)CN1CCN(C)CC1.[CH2-]/C(=C/CCCCC)CC/C=C(/C)CN1CCN(C)CC1.[Li+]
InChIInChI=1S/C19H35N2.C15H26N2.Li/c1-5-6-7-8-10-18(2)11-9-12-19(3)17-21-15-13-20(4)14-16-21;1-5-14(2)7-6-8-15(3)13-17-11-9-16(4)10-12-17;/h10,12H,2,5-9,11,13-17H2,1,3-4H3;5,8H,1-2,6-7,9-13H2,3-4H3;/q-1;;+1/b18-10-,19-12-;15-8-;
InChIKeyPXBLVBVBQUPNTD-XRMWIVJZSA-N
XLogP4.01
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.83
LogP ≤ 54.01
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=C)CC/C=C(/C)CN1CCN(C)CC1.[CH2-]/C(=C/CCCCC)CC/C=C(/C)CN1CCN(C)CC1.[Li+].
What is the InChIKey of 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?
The InChIKey is PXBLVBVBQUPNTD-XRMWIVJZSA-N. The full InChI is InChI=1S/C19H35N2.C15H26N2.Li/c1-5-6-7-8-10-18(2)11-9-12-19(3)17-21-15-13-20(4)14-16-21;1-5-14(2)7-6-8-15(3)13-17-11-9-16(4)10-12-17;/h10,12H,2,5-9,11,13-17H2,1,3-4H3;5,8H,1-2,6-7,9-13H2,3-4H3;/q-1;;+1/b18-10-,19-12-;15-8-;.
What are the key properties of 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?
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 has a molecular weight of 532.83 g/mol, XLogP of 4.01, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158727078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).