3-[bis[(Z)-octadec-9-enoxy]phosphinothioyl-methylamino]propyl-trimethylazanium

C43H88N2O2PS+ — CID 53350089

IUPAC3-[bis[(Z)-octadec-9-enoxy]phosphinothioyl-methylamino]propyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=S)(OCCCCCCCC/C=C\CCCCCCCC)N(C)CCC[N+](C)(C)C
InChIInChI=1S/C43H88N2O2PS/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-46-48(49,44(3)40-39-41-45(4,5)6)47-43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24H,7-20,25-43H2,1-6H3/q+1/b23-21-,24-22-
InChIKeyICFPFGUCBBOPPQ-SXAUZNKPSA-N
MW728.23 g/mol
LogP14.35
Rot. Bonds39

About 3-[bis[(Z)-octadec-9-enoxy]phosphinothioyl-methylamino]propyl-trimethylazanium

3-[bis[(Z)-octadec-9-enoxy]phosphinothioyl-methylamino]propyl-trimethylazanium (PubChem CID 53350089) has the molecular formula C43H88N2O2PS+ and a molecular weight of 728.23 g/mol. Its IUPAC name is 3-[bis[(Z)-octadec-9-enoxy]phosphinothioyl-methylamino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[bis[(Z)-octadec-9-enoxy]phosphinothioyl-methylamino]propyl-trimethylazanium
PubChem CID53350089
Molecular FormulaC43H88N2O2PS+
Molecular Weight728.23 g/mol
Exact Mass727.63
IUPAC Name3-[bis[(Z)-octadec-9-enoxy]phosphinothioyl-methylamino]propyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=S)(OCCCCCCCC/C=C\CCCCCCCC)N(C)CCC[N+](C)(C)C
InChIInChI=1S/C43H88N2O2PS/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-46-48(49,44(3)40-39-41-45(4,5)6)47-43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24H,7-20,25-43H2,1-6H3/q+1/b23-21-,24-22-
InChIKeyICFPFGUCBBOPPQ-SXAUZNKPSA-N
XLogP14.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.23
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[dioctadecoxyphosphinothioyl(methyl)amino]ethyl-trimethylphosphanium
CID 56959052
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
hydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane
CID 58049486
trimethyl-[(E)-octadec-9-enyl]azanium hydroxide
CID 87880829
dichloro-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane
CID 118211592
trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium
CID 10723946
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320
dihydroxy-octadeca-9,12-dienoxy-sulfanylidene-λ5-phosphane
CID 76673105
4-(dimethylamino)butyl-methyl-[2-[methyl-[(E)-octadec-9-enyl]-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(E)-octadec-9-enyl]azanium
CID 88917827
3-[ethyl(methyl)amino]propyl-methyl-[2-[methyl-octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]-[(Z)-octadec-9-enyl]azanium;methane
CID 158667378

Frequently Asked Questions

What is the IUPAC name of 3-[bis[(Z)-octadec-9-enoxy]phosphinothioyl-methylamino]propyl-trimethylazanium?
The IUPAC name of 3-[bis[(Z)-octadec-9-enoxy]phosphinothioyl-methylamino]propyl-trimethylazanium (CID 53350089) is 3-[bis[(Z)-octadec-9-enoxy]phosphinothioyl-methylamino]propyl-trimethylazanium.
What is the SMILES notation for 3-[bis[(Z)-octadec-9-enoxy]phosphinothioyl-methylamino]propyl-trimethylazanium?
The canonical SMILES for 3-[bis[(Z)-octadec-9-enoxy]phosphinothioyl-methylamino]propyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCOP(=S)(OCCCCCCCC/C=C\CCCCCCCC)N(C)CCC[N+](C)(C)C.
What is the InChIKey of 3-[bis[(Z)-octadec-9-enoxy]phosphinothioyl-methylamino]propyl-trimethylazanium?
The InChIKey is ICFPFGUCBBOPPQ-SXAUZNKPSA-N. The full InChI is InChI=1S/C43H88N2O2PS/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-46-48(49,44(3)40-39-41-45(4,5)6)47-43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24H,7-20,25-43H2,1-6H3/q+1/b23-21-,24-22-.
What are the key properties of 3-[bis[(Z)-octadec-9-enoxy]phosphinothioyl-methylamino]propyl-trimethylazanium?
3-[bis[(Z)-octadec-9-enoxy]phosphinothioyl-methylamino]propyl-trimethylazanium has a molecular weight of 728.23 g/mol, XLogP of 14.35, 39 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[(Z)-octadec-9-enoxy]phosphinothioyl-methylamino]propyl-trimethylazanium is sourced from PubChem (CID 53350089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).