lithium;N,N-dimethyl-3-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine

C34H63LiN2O2 — CID 158338833

IUPAClithium;N,N-dimethyl-3-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine
SMILESC=CC(=C)CC/C=C(\C)COCCCN(C)C.[CH2-]/C(=C/CCCCC)CC/C=C(\C)COCCCN(C)C.[Li+]
InChIInChI=1S/C19H36NO.C15H27NO.Li/c1-6-7-8-9-12-18(2)13-10-14-19(3)17-21-16-11-15-20(4)5;1-6-14(2)9-7-10-15(3)13-17-12-8-11-16(4)5;/h12,14H,2,6-11,13,15-17H2,1,3-5H3;6,10H,1-2,7-9,11-13H2,3-5H3;/q-1;;+1/b18-12-,19-14+;15-10+;
InChIKeyNPWDVZGUGGYPPZ-IUZZVRMZSA-N
MW538.83 g/mol
LogP5.45
Rot. Bonds23

About lithium;N,N-dimethyl-3-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine

lithium;N,N-dimethyl-3-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine (PubChem CID 158338833) has the molecular formula C34H63LiN2O2 and a molecular weight of 538.83 g/mol. Its IUPAC name is lithium;N,N-dimethyl-3-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Namelithium;N,N-dimethyl-3-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine
PubChem CID158338833
Molecular FormulaC34H63LiN2O2
Molecular Weight538.83 g/mol
Exact Mass538.50
IUPAC Namelithium;N,N-dimethyl-3-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine
SMILESC=CC(=C)CC/C=C(\C)COCCCN(C)C.[CH2-]/C(=C/CCCCC)CC/C=C(\C)COCCCN(C)C.[Li+]
InChIInChI=1S/C19H36NO.C15H27NO.Li/c1-6-7-8-9-12-18(2)13-10-14-19(3)17-21-16-11-15-20(4)5;1-6-14(2)9-7-10-15(3)13-17-12-8-11-16(4)5;/h12,14H,2,6-11,13,15-17H2,1,3-5H3;6,10H,1-2,7-9,11-13H2,3-5H3;/q-1;;+1/b18-12-,19-14+;15-10+;
InChIKeyNPWDVZGUGGYPPZ-IUZZVRMZSA-N
XLogP5.45
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.83
LogP ≤ 55.45
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'}

Analyze lithium;N,N-dimethyl-3-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N,N-dimethyl-3-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine
CID 139501884
3-[(2E,6Z)-2,6-dimethyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine
CID 139502223
N,N-dimethyl-3-[(E)-2-methyl-6-methylideneoct-2-enoxy]propan-1-amine
CID 146551805
N,N-dimethyl-3-[(2Z)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine
CID 154986319
lithium 3-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine
CID 155617683
lithium 3-[(2Z,6Z,10Z)-10-[(Z)-5-[3-(dimethylamino)propoxy]-4-methylpent-3-enyl]-6-methanidyl-2-methylhexadeca-2,6,10-trienoxy]-N,N-dimethylpropan-1-amine
CID 156682910
lithium 3-[(2Z,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine
CID 156682918
lithium;N,N-dimethyl-3-[(2Z)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2Z,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine
CID 158338834
dilithium;3-[(2Z,6Z,10Z)-10-[(Z)-5-[3-(dimethylamino)propoxy]-4-methylpent-3-enyl]-6-methanidyl-2-methylhexadeca-2,6,10-trienoxy]-N,N-dimethylpropan-1-amine;N,N-dimethyl-3-[(2Z)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2Z,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine
CID 161387706
CID 173887143
CID 173887143
CID 173943115
CID 173943115
CID 173990408
CID 173990408

Frequently Asked Questions

What is the IUPAC name of lithium;N,N-dimethyl-3-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of lithium;N,N-dimethyl-3-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine (CID 158338833) is lithium;N,N-dimethyl-3-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for lithium;N,N-dimethyl-3-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for lithium;N,N-dimethyl-3-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine is C=CC(=C)CC/C=C(\C)COCCCN(C)C.[CH2-]/C(=C/CCCCC)CC/C=C(\C)COCCCN(C)C.[Li+].
What is the InChIKey of lithium;N,N-dimethyl-3-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is NPWDVZGUGGYPPZ-IUZZVRMZSA-N. The full InChI is InChI=1S/C19H36NO.C15H27NO.Li/c1-6-7-8-9-12-18(2)13-10-14-19(3)17-21-16-11-15-20(4)5;1-6-14(2)9-7-10-15(3)13-17-12-8-11-16(4)5;/h12,14H,2,6-11,13,15-17H2,1,3-5H3;6,10H,1-2,7-9,11-13H2,3-5H3;/q-1;;+1/b18-12-,19-14+;15-10+;.
What are the key properties of lithium;N,N-dimethyl-3-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine?
lithium;N,N-dimethyl-3-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 538.83 g/mol, XLogP of 5.45, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N,N-dimethyl-3-[(2E)-2-methyl-6-methylideneocta-2,7-dienoxy]propan-1-amine;3-[(2E,6Z)-6-methanidyl-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 158338833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).