2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium

C41H84NO2P2S+ — CID 57332833

IUPAC2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=S)(NCC[P+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H84NO2P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-43-46(47,42-38-41-45(3,4)5)44-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23H,6-19,24-41H2,1-5H3,(H,42,47)/q+1/b22-20-,23-21-
InChIKeyMJKPAQDLEGIAFS-YEUCEMRASA-N
MW717.14 g/mol
LogP14.82
Rot. Bonds38

About 2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium

2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium (PubChem CID 57332833) has the molecular formula C41H84NO2P2S+ and a molecular weight of 717.14 g/mol. Its IUPAC name is 2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium.

Molecular Properties

Compound Name2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium
PubChem CID57332833
Molecular FormulaC41H84NO2P2S+
Molecular Weight717.14 g/mol
Exact Mass716.57
IUPAC Name2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=S)(NCC[P+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H84NO2P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-43-46(47,42-38-41-45(3,4)5)44-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23H,6-19,24-41H2,1-5H3,(H,42,47)/q+1/b22-20-,23-21-
InChIKeyMJKPAQDLEGIAFS-YEUCEMRASA-N
XLogP14.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.14
LogP ≤ 514.82
H-Bond Donors ≤ 51
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'}

Analyze 2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(dioctadecoxyphosphinothioylamino)propyl-trimethylphosphanium
CID 56959054
2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium
CID 10605415
dichloro-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane
CID 118211592
(Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine
CID 5383989
hydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane
CID 58049486
dihydroxy-octadeca-9,12-dienoxy-sulfanylidene-λ5-phosphane
CID 76673105
O-[hydroxy-[(E)-octadec-9-enoxy]phosphinothioyl]hydroxylamine
CID 89066232
hydroxy-methylperoxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane
CID 126575505
[(Z)-11,11-dipentoxyundec-4-enyl]-trimethylphosphanium iodide
CID 175312569
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
bis[(Z)-octadec-9-enoxy]phosphane
CID 88561354
2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide
CID 10485818

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium?
The IUPAC name of 2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium (CID 57332833) is 2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium.
What is the SMILES notation for 2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium?
The canonical SMILES for 2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium is CCCCCCCC/C=C\CCCCCCCCOP(=S)(NCC[P+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium?
The InChIKey is MJKPAQDLEGIAFS-YEUCEMRASA-N. The full InChI is InChI=1S/C41H84NO2P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-43-46(47,42-38-41-45(3,4)5)44-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23H,6-19,24-41H2,1-5H3,(H,42,47)/q+1/b22-20-,23-21-.
What are the key properties of 2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium?
2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium has a molecular weight of 717.14 g/mol, XLogP of 14.82, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(Z)-octadec-9-enoxy]phosphinothioylamino]ethyl-trimethylphosphanium is sourced from PubChem (CID 57332833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).