3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium

C42H90NO2P2S+ — CID 56959054

IUPAC3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium
SMILESCCCCCCCCCCCCCCCCCCOP(=S)(NCCC[P+](C)(C)C)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H90NO2P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-44-47(48,43-39-38-42-46(3,4)5)45-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h6-42H2,1-5H3,(H,43,48)/q+1
InChIKeyYPWYNFUYCLUMQB-UHFFFAOYSA-N
MW735.20 g/mol
LogP15.65
Rot. Bonds41

About 3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium

3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium (PubChem CID 56959054) has the molecular formula C42H90NO2P2S+ and a molecular weight of 735.20 g/mol. Its IUPAC name is 3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium.

Molecular Properties

Compound Name3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium
PubChem CID56959054
Molecular FormulaC42H90NO2P2S+
Molecular Weight735.20 g/mol
Exact Mass734.62
IUPAC Name3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium
SMILESCCCCCCCCCCCCCCCCCCOP(=S)(NCCC[P+](C)(C)C)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H90NO2P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-44-47(48,43-39-38-42-46(3,4)5)45-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h6-42H2,1-5H3,(H,43,48)/q+1
InChIKeyYPWYNFUYCLUMQB-UHFFFAOYSA-N
XLogP15.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.20
LogP ≤ 515.65
H-Bond Donors ≤ 51
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

2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium
CID 57332833
2-[dioctadecoxyphosphinothioyl(methyl)amino]ethyl-trimethylphosphanium
CID 56959052
di(nonoxy)-sulfanyl-sulfanylidene-λ5-phosphane
CID 3816158
3-di(tetradecoxy)phosphorylpropyl-trimethylphosphanium
CID 10580713
hexoxy-propan-2-yloxy-sulfanyl-sulfanylidene-λ5-phosphane
CID 151700635
CID 158562006
CID 158562006
butoxy-octoxy-sulfanyl-sulfanylidene-λ5-phosphane;zinc
CID 174854596
barium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride
CID 174264206
trimethyl(tritriacontyl)phosphanium
CID 118223234
trimethyl(tritetracontyl)phosphanium
CID 157055900
henicosyl(trimethyl)phosphanium chloride
CID 118223391
dopentacontyl(trimethyl)phosphanium bromide
CID 118223258

Frequently Asked Questions

What is the IUPAC name of 3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium?
The IUPAC name of 3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium (CID 56959054) is 3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium.
What is the SMILES notation for 3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium?
The canonical SMILES for 3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium is CCCCCCCCCCCCCCCCCCOP(=S)(NCCC[P+](C)(C)C)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium?
The InChIKey is YPWYNFUYCLUMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H90NO2P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-44-47(48,43-39-38-42-46(3,4)5)45-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h6-42H2,1-5H3,(H,43,48)/q+1.
What are the key properties of 3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium?
3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium has a molecular weight of 735.20 g/mol, XLogP of 15.65, 41 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium is sourced from PubChem (CID 56959054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).