N-methyl-8-(2-methylbutylsulfanyl)-1-(9-methyldodecylphosphanyl)-5-methylidenenon-8-en-2-amine

C29H58NPS — CID 154977353

IUPACN-methyl-8-(2-methylbutylsulfanyl)-1-(9-methyldodecylphosphanyl)-5-methylidenenon-8-en-2-amine
SMILESC=C(CCC(=C)SCC(C)CC)CCC(CPCCCCCCCCC(C)CCC)NC
InChIInChI=1S/C29H58NPS/c1-8-16-26(4)17-14-12-10-11-13-15-22-31-23-29(30-7)21-19-27(5)18-20-28(6)32-24-25(3)9-2/h25-26,29-31H,5-6,8-24H2,1-4,7H3
InChIKeyJSEWDTIBVVLEMG-UHFFFAOYSA-N
MW483.83 g/mol
LogP9.83
Rot. Bonds24

About N-methyl-8-(2-methylbutylsulfanyl)-1-(9-methyldodecylphosphanyl)-5-methylidenenon-8-en-2-amine

N-methyl-8-(2-methylbutylsulfanyl)-1-(9-methyldodecylphosphanyl)-5-methylidenenon-8-en-2-amine (PubChem CID 154977353) has the molecular formula C29H58NPS and a molecular weight of 483.83 g/mol. Its IUPAC name is N-methyl-8-(2-methylbutylsulfanyl)-1-(9-methyldodecylphosphanyl)-5-methylidenenon-8-en-2-amine.

Molecular Properties

Compound NameN-methyl-8-(2-methylbutylsulfanyl)-1-(9-methyldodecylphosphanyl)-5-methylidenenon-8-en-2-amine
PubChem CID154977353
Molecular FormulaC29H58NPS
Molecular Weight483.83 g/mol
Exact Mass483.40
IUPAC NameN-methyl-8-(2-methylbutylsulfanyl)-1-(9-methyldodecylphosphanyl)-5-methylidenenon-8-en-2-amine
SMILESC=C(CCC(=C)SCC(C)CC)CCC(CPCCCCCCCCC(C)CCC)NC
InChIInChI=1S/C29H58NPS/c1-8-16-26(4)17-14-12-10-11-13-15-22-31-23-29(30-7)21-19-27(5)18-20-28(6)32-24-25(3)9-2/h25-26,29-31H,5-6,8-24H2,1-4,7H3
InChIKeyJSEWDTIBVVLEMG-UHFFFAOYSA-N
XLogP9.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.83
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-8-(2-methylbutylsulfanyl)-1-(9-methyldodecylphosphanyl)-5-methylidenenon-8-en-2-amine?
The IUPAC name of N-methyl-8-(2-methylbutylsulfanyl)-1-(9-methyldodecylphosphanyl)-5-methylidenenon-8-en-2-amine (CID 154977353) is N-methyl-8-(2-methylbutylsulfanyl)-1-(9-methyldodecylphosphanyl)-5-methylidenenon-8-en-2-amine.
What is the SMILES notation for N-methyl-8-(2-methylbutylsulfanyl)-1-(9-methyldodecylphosphanyl)-5-methylidenenon-8-en-2-amine?
The canonical SMILES for N-methyl-8-(2-methylbutylsulfanyl)-1-(9-methyldodecylphosphanyl)-5-methylidenenon-8-en-2-amine is C=C(CCC(=C)SCC(C)CC)CCC(CPCCCCCCCCC(C)CCC)NC.
What is the InChIKey of N-methyl-8-(2-methylbutylsulfanyl)-1-(9-methyldodecylphosphanyl)-5-methylidenenon-8-en-2-amine?
The InChIKey is JSEWDTIBVVLEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58NPS/c1-8-16-26(4)17-14-12-10-11-13-15-22-31-23-29(30-7)21-19-27(5)18-20-28(6)32-24-25(3)9-2/h25-26,29-31H,5-6,8-24H2,1-4,7H3.
What are the key properties of N-methyl-8-(2-methylbutylsulfanyl)-1-(9-methyldodecylphosphanyl)-5-methylidenenon-8-en-2-amine?
N-methyl-8-(2-methylbutylsulfanyl)-1-(9-methyldodecylphosphanyl)-5-methylidenenon-8-en-2-amine has a molecular weight of 483.83 g/mol, XLogP of 9.83, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-(2-methylbutylsulfanyl)-1-(9-methyldodecylphosphanyl)-5-methylidenenon-8-en-2-amine is sourced from PubChem (CID 154977353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).