trilithium;methanol;methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate;2-[[oxido(phenyl)phosphinothioyl]amino]acetate;hydroxide

C21H28Li3N3O8P2S2 — CID 157290058

IUPACtrilithium;methanol;methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate;2-[[oxido(phenyl)phosphinothioyl]amino]acetate;hydroxide
SMILESCO.COC(=O)CNP(=S)(OCCC#N)c1ccccc1.O=C([O-])CNP([O-])(=S)c1ccccc1.[Li+].[Li+].[Li+].[OH-]
InChIInChI=1S/C12H15N2O3PS.C8H10NO3PS.CH4O.3Li.H2O/c1-16-12(15)10-14-18(19,17-9-5-8-13)11-6-3-2-4-7-11;10-8(11)6-9-13(12,14)7-4-2-1-3-5-7;1-2;;;;/h2-4,6-7H,5,9-10H2,1H3,(H,14,19);1-5H,6H2,(H,10,11)(H2,9,12,14);2H,1H3;;;;1H2/q;;;3*+1;/p-3
InChIKeyCWYZCMJDPQEFCY-UHFFFAOYSA-K
MW597.37 g/mol
LogP-9.92
Rot. Bonds11

About trilithium;methanol;methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate;2-[[oxido(phenyl)phosphinothioyl]amino]acetate;hydroxide

trilithium;methanol;methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate;2-[[oxido(phenyl)phosphinothioyl]amino]acetate;hydroxide (PubChem CID 157290058) has the molecular formula C21H28Li3N3O8P2S2 and a molecular weight of 597.37 g/mol. Its IUPAC name is trilithium;methanol;methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate;2-[[oxido(phenyl)phosphinothioyl]amino]acetate;hydroxide.

Molecular Properties

Compound Nametrilithium;methanol;methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate;2-[[oxido(phenyl)phosphinothioyl]amino]acetate;hydroxide
PubChem CID157290058
Molecular FormulaC21H28Li3N3O8P2S2
Molecular Weight597.37 g/mol
Exact Mass597.13
IUPAC Nametrilithium;methanol;methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate;2-[[oxido(phenyl)phosphinothioyl]amino]acetate;hydroxide
SMILESCO.COC(=O)CNP(=S)(OCCC#N)c1ccccc1.O=C([O-])CNP([O-])(=S)c1ccccc1.[Li+].[Li+].[Li+].[OH-]
InChIInChI=1S/C12H15N2O3PS.C8H10NO3PS.CH4O.3Li.H2O/c1-16-12(15)10-14-18(19,17-9-5-8-13)11-6-3-2-4-7-11;10-8(11)6-9-13(12,14)7-4-2-1-3-5-7;1-2;;;;/h2-4,6-7H,5,9-10H2,1H3,(H,14,19);1-5H,6H2,(H,10,11)(H2,9,12,14);2H,1H3;;;;1H2/q;;;3*+1;/p-3
InChIKeyCWYZCMJDPQEFCY-UHFFFAOYSA-K
XLogP-9.92
TPSA196.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.37
LogP ≤ 5-9.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trilithium;methanol;methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate;2-[[oxido(phenyl)phosphinothioyl]amino]acetate;hydroxide?
The IUPAC name of trilithium;methanol;methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate;2-[[oxido(phenyl)phosphinothioyl]amino]acetate;hydroxide (CID 157290058) is trilithium;methanol;methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate;2-[[oxido(phenyl)phosphinothioyl]amino]acetate;hydroxide.
What is the SMILES notation for trilithium;methanol;methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate;2-[[oxido(phenyl)phosphinothioyl]amino]acetate;hydroxide?
The canonical SMILES for trilithium;methanol;methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate;2-[[oxido(phenyl)phosphinothioyl]amino]acetate;hydroxide is CO.COC(=O)CNP(=S)(OCCC#N)c1ccccc1.O=C([O-])CNP([O-])(=S)c1ccccc1.[Li+].[Li+].[Li+].[OH-].
What is the InChIKey of trilithium;methanol;methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate;2-[[oxido(phenyl)phosphinothioyl]amino]acetate;hydroxide?
The InChIKey is CWYZCMJDPQEFCY-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H15N2O3PS.C8H10NO3PS.CH4O.3Li.H2O/c1-16-12(15)10-14-18(19,17-9-5-8-13)11-6-3-2-4-7-11;10-8(11)6-9-13(12,14)7-4-2-1-3-5-7;1-2;;;;/h2-4,6-7H,5,9-10H2,1H3,(H,14,19);1-5H,6H2,(H,10,11)(H2,9,12,14);2H,1H3;;;;1H2/q;;;3*+1;/p-3.
What are the key properties of trilithium;methanol;methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate;2-[[oxido(phenyl)phosphinothioyl]amino]acetate;hydroxide?
trilithium;methanol;methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate;2-[[oxido(phenyl)phosphinothioyl]amino]acetate;hydroxide has a molecular weight of 597.37 g/mol, XLogP of -9.92, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trilithium;methanol;methyl 2-[[2-cyanoethoxy(phenyl)phosphinothioyl]amino]acetate;2-[[oxido(phenyl)phosphinothioyl]amino]acetate;hydroxide is sourced from PubChem (CID 157290058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).