2-[dioctadecoxyphosphinothioyl(methyl)amino]ethyl-trimethylphosphanium

C42H90NO2P2S+ — CID 56959052

IUPAC2-[dioctadecoxyphosphinothioyl(methyl)amino]ethyl-trimethylphosphanium
SMILESCCCCCCCCCCCCCCCCCCOP(=S)(OCCCCCCCCCCCCCCCCCC)N(C)CC[P+](C)(C)C
InChIInChI=1S/C42H90NO2P2S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44-47(48,43(3)39-42-46(4,5)6)45-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-42H2,1-6H3/q+1
InChIKeyVILOWBGVHJGMPF-UHFFFAOYSA-N
MW735.20 g/mol
LogP15.61
Rot. Bonds40

About 2-[dioctadecoxyphosphinothioyl(methyl)amino]ethyl-trimethylphosphanium

2-[dioctadecoxyphosphinothioyl(methyl)amino]ethyl-trimethylphosphanium (PubChem CID 56959052) has the molecular formula C42H90NO2P2S+ and a molecular weight of 735.20 g/mol. Its IUPAC name is 2-[dioctadecoxyphosphinothioyl(methyl)amino]ethyl-trimethylphosphanium.

Molecular Properties

Compound Name2-[dioctadecoxyphosphinothioyl(methyl)amino]ethyl-trimethylphosphanium
PubChem CID56959052
Molecular FormulaC42H90NO2P2S+
Molecular Weight735.20 g/mol
Exact Mass734.62
IUPAC Name2-[dioctadecoxyphosphinothioyl(methyl)amino]ethyl-trimethylphosphanium
SMILESCCCCCCCCCCCCCCCCCCOP(=S)(OCCCCCCCCCCCCCCCCCC)N(C)CC[P+](C)(C)C
InChIInChI=1S/C42H90NO2P2S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44-47(48,43(3)39-42-46(4,5)6)45-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-42H2,1-6H3/q+1
InChIKeyVILOWBGVHJGMPF-UHFFFAOYSA-N
XLogP15.61
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.20
LogP ≤ 515.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

di(nonoxy)-sulfanyl-sulfanylidene-λ5-phosphane
CID 3816158
3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium
CID 56959054
CID 158562006
CID 158562006
3-[bis[(Z)-octadec-9-enoxy]phosphinothioyl-methylamino]propyl-trimethylazanium
CID 53350089
butoxy-octoxy-sulfanyl-sulfanylidene-λ5-phosphane;zinc
CID 174854596
barium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride
CID 174264206
hexoxy-propan-2-yloxy-sulfanyl-sulfanylidene-λ5-phosphane
CID 151700635
2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium
CID 57332833
N-methyl-N-[methyl(pentoxy)phosphinothioyl]methanamine
CID 102312725
3-di(tetradecoxy)phosphorylpropyl-trimethylphosphanium
CID 10580713
hexoxy-octoxy-sulfanylidene-sulfido-λ5-phosphane
CID 168851280
dodecoxy-bis(sulfanyl)-sulfanylidene-λ5-phosphane
CID 21217451

Frequently Asked Questions

What is the IUPAC name of 2-[dioctadecoxyphosphinothioyl(methyl)amino]ethyl-trimethylphosphanium?
The IUPAC name of 2-[dioctadecoxyphosphinothioyl(methyl)amino]ethyl-trimethylphosphanium (CID 56959052) is 2-[dioctadecoxyphosphinothioyl(methyl)amino]ethyl-trimethylphosphanium.
What is the SMILES notation for 2-[dioctadecoxyphosphinothioyl(methyl)amino]ethyl-trimethylphosphanium?
The canonical SMILES for 2-[dioctadecoxyphosphinothioyl(methyl)amino]ethyl-trimethylphosphanium is CCCCCCCCCCCCCCCCCCOP(=S)(OCCCCCCCCCCCCCCCCCC)N(C)CC[P+](C)(C)C.
What is the InChIKey of 2-[dioctadecoxyphosphinothioyl(methyl)amino]ethyl-trimethylphosphanium?
The InChIKey is VILOWBGVHJGMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H90NO2P2S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44-47(48,43(3)39-42-46(4,5)6)45-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-42H2,1-6H3/q+1.
What are the key properties of 2-[dioctadecoxyphosphinothioyl(methyl)amino]ethyl-trimethylphosphanium?
2-[dioctadecoxyphosphinothioyl(methyl)amino]ethyl-trimethylphosphanium has a molecular weight of 735.20 g/mol, XLogP of 15.61, 40 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dioctadecoxyphosphinothioyl(methyl)amino]ethyl-trimethylphosphanium is sourced from PubChem (CID 56959052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).