2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide

C41H84AsINO3P — CID 10485818

IUPAC2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide
SMILESCCCCCCCC/C=C/CCCCCCCCOP(=O)(NCC[As+](C)(C)C)OCCCCCCCC/C=C/CCCCCCCC.[I-]
InChIInChI=1S/C41H84AsNO3P.HI/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-45-47(44,43-39-38-42(3,4)5)46-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23H,6-19,24-41H2,1-5H3,(H,43,44);1H/q+1;/p-1/b22-20+,23-21+;
InChIKeyQVBJWLGDBDQWGH-AFLLVNNISA-M
MW871.93 g/mol
LogP12.13
Rot. Bonds38

About 2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide

2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide (PubChem CID 10485818) has the molecular formula C41H84AsINO3P and a molecular weight of 871.93 g/mol. Its IUPAC name is 2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide.

Molecular Properties

Compound Name2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide
PubChem CID10485818
Molecular FormulaC41H84AsINO3P
Molecular Weight871.93 g/mol
Exact Mass871.44
IUPAC Name2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide
SMILESCCCCCCCC/C=C/CCCCCCCCOP(=O)(NCC[As+](C)(C)C)OCCCCCCCC/C=C/CCCCCCCC.[I-]
InChIInChI=1S/C41H84AsNO3P.HI/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-45-47(44,43-39-38-42(3,4)5)46-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23H,6-19,24-41H2,1-5H3,(H,43,44);1H/q+1;/p-1/b22-20+,23-21+;
InChIKeyQVBJWLGDBDQWGH-AFLLVNNISA-M
XLogP12.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.93
LogP ≤ 512.13
H-Bond Donors ≤ 51
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-didodecoxyphosphoryloctadec-9-en-1-amine
CID 5383989
2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium
CID 10748146
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium
CID 10723946
aluminum tris(ethyl octadec-9-enyl phosphate)
CID 173300326
N-didecoxyphosphoryl-N',N'-dimethylpropane-1,3-diamine
CID 169075508
N'-[2-[2-[2-[2-[2-[di(nonadecoxy)phosphorylamino]ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 46183974
[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate
CID 143491024
(Z)-1-[ethenyl-[(Z)-octadec-9-enoxy]phosphoryl]oxyoctadec-9-ene
CID 10746277
iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid
CID 87602188
ditert-butyl [(E)-octadec-9-enyl] phosphate
CID 87076842
methyl octadec-9-enyl hydrogen phosphate
CID 90872406

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide?
The IUPAC name of 2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide (CID 10485818) is 2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide.
What is the SMILES notation for 2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide?
The canonical SMILES for 2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide is CCCCCCCC/C=C/CCCCCCCCOP(=O)(NCC[As+](C)(C)C)OCCCCCCCC/C=C/CCCCCCCC.[I-].
What is the InChIKey of 2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide?
The InChIKey is QVBJWLGDBDQWGH-AFLLVNNISA-M. The full InChI is InChI=1S/C41H84AsNO3P.HI/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-45-47(44,43-39-38-42(3,4)5)46-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23H,6-19,24-41H2,1-5H3,(H,43,44);1H/q+1;/p-1/b22-20+,23-21+;.
What are the key properties of 2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide?
2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide has a molecular weight of 871.93 g/mol, XLogP of 12.13, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(E)-octadec-9-enoxy]phosphorylamino]ethyl-trimethylarsanium iodide is sourced from PubChem (CID 10485818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).