2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium

C41H83AsO3P+ — CID 10748146

IUPAC2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(CC[As+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H83AsO3P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-44-46(43,41-38-42(3,4)5)45-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23H,6-19,24-41H2,1-5H3/q+1/b22-20-,23-21-
InChIKeyGDEBWKHIWIKWOW-YEUCEMRASA-N
MW730.01 g/mol
LogP15.63
Rot. Bonds37

About 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium

2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium (PubChem CID 10748146) has the molecular formula C41H83AsO3P+ and a molecular weight of 730.01 g/mol. Its IUPAC name is 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium.

Molecular Properties

Compound Name2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium
PubChem CID10748146
Molecular FormulaC41H83AsO3P+
Molecular Weight730.01 g/mol
Exact Mass729.53
IUPAC Name2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(CC[As+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H83AsO3P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-44-46(43,41-38-42(3,4)5)45-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23H,6-19,24-41H2,1-5H3/q+1/b22-20-,23-21-
InChIKeyGDEBWKHIWIKWOW-YEUCEMRASA-N
XLogP15.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.01
LogP ≤ 515.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium
CID 10605415
2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide
CID 10485818
trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium
CID 10723946
1-dioctoxyphosphoryldecane
CID 141369437
1-didecoxyphosphoryltetradecane
CID 151616748
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-dihexoxyphosphoryltetradecane
CID 151638840
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
1-diheptoxyphosphoryloctadecane
CID 153322672
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid
CID 87602188

Frequently Asked Questions

What is the IUPAC name of 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium?
The IUPAC name of 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium (CID 10748146) is 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium.
What is the SMILES notation for 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium?
The canonical SMILES for 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium is CCCCCCCC/C=C\CCCCCCCCOP(=O)(CC[As+](C)(C)C)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium?
The InChIKey is GDEBWKHIWIKWOW-YEUCEMRASA-N. The full InChI is InChI=1S/C41H83AsO3P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-44-46(43,41-38-42(3,4)5)45-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23H,6-19,24-41H2,1-5H3/q+1/b22-20-,23-21-.
What are the key properties of 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium?
2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium has a molecular weight of 730.01 g/mol, XLogP of 15.63, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium is sourced from PubChem (CID 10748146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).