(Z)-2-[(S)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;(Z)-2-[(R)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;dihydrate

C48H52N2O8P2 — CID 139117820

IUPAC(Z)-2-[(S)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;(Z)-2-[(R)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;dihydrate
SMILESCOC(=O)/C(=C(/[O-])c1ccncc1)[C@@H](c1ccccc1)[P+](C)(C)c1ccccc1.COC(=O)/C(=C(/[O-])c1ccncc1)[C@H](c1ccccc1)[P+](C)(C)c1ccccc1.O.O
InChIInChI=1S/2C24H24NO3P.2H2O/c2*1-28-24(27)21(22(26)18-14-16-25-17-15-18)23(19-10-6-4-7-11-19)29(2,3)20-12-8-5-9-13-20;;/h2*4-17,23H,1-3H3;2*1H2/t2*23-;;/m10../s1
InChIKeyYJQKADSIIDFGQX-MRMAFYIGSA-N
MW846.90 g/mol
LogP5.69
Rot. Bonds12

About (Z)-2-[(S)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;(Z)-2-[(R)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;dihydrate

(Z)-2-[(S)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;(Z)-2-[(R)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;dihydrate (PubChem CID 139117820) has the molecular formula C48H52N2O8P2 and a molecular weight of 846.90 g/mol. Its IUPAC name is (Z)-2-[(S)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;(Z)-2-[(R)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;dihydrate.

Molecular Properties

Compound Name(Z)-2-[(S)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;(Z)-2-[(R)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;dihydrate
PubChem CID139117820
Molecular FormulaC48H52N2O8P2
Molecular Weight846.90 g/mol
Exact Mass846.32
IUPAC Name(Z)-2-[(S)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;(Z)-2-[(R)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;dihydrate
SMILESCOC(=O)/C(=C(/[O-])c1ccncc1)[C@@H](c1ccccc1)[P+](C)(C)c1ccccc1.COC(=O)/C(=C(/[O-])c1ccncc1)[C@H](c1ccccc1)[P+](C)(C)c1ccccc1.O.O
InChIInChI=1S/2C24H24NO3P.2H2O/c2*1-28-24(27)21(22(26)18-14-16-25-17-15-18)23(19-10-6-4-7-11-19)29(2,3)20-12-8-5-9-13-20;;/h2*4-17,23H,1-3H3;2*1H2/t2*23-;;/m10../s1
InChIKeyYJQKADSIIDFGQX-MRMAFYIGSA-N
XLogP5.69
TPSA187.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.90
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(S)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;(Z)-2-[(R)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;dihydrate?
The IUPAC name of (Z)-2-[(S)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;(Z)-2-[(R)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;dihydrate (CID 139117820) is (Z)-2-[(S)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;(Z)-2-[(R)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;dihydrate.
What is the SMILES notation for (Z)-2-[(S)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;(Z)-2-[(R)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;dihydrate?
The canonical SMILES for (Z)-2-[(S)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;(Z)-2-[(R)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;dihydrate is COC(=O)/C(=C(/[O-])c1ccncc1)[C@@H](c1ccccc1)[P+](C)(C)c1ccccc1.COC(=O)/C(=C(/[O-])c1ccncc1)[C@H](c1ccccc1)[P+](C)(C)c1ccccc1.O.O.
What is the InChIKey of (Z)-2-[(S)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;(Z)-2-[(R)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;dihydrate?
The InChIKey is YJQKADSIIDFGQX-MRMAFYIGSA-N. The full InChI is InChI=1S/2C24H24NO3P.2H2O/c2*1-28-24(27)21(22(26)18-14-16-25-17-15-18)23(19-10-6-4-7-11-19)29(2,3)20-12-8-5-9-13-20;;/h2*4-17,23H,1-3H3;2*1H2/t2*23-;;/m10../s1.
What are the key properties of (Z)-2-[(S)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;(Z)-2-[(R)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;dihydrate?
(Z)-2-[(S)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;(Z)-2-[(R)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;dihydrate has a molecular weight of 846.90 g/mol, XLogP of 5.69, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(S)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;(Z)-2-[(R)-[dimethyl(phenyl)phosphaniumyl]-phenylmethyl]-3-methoxy-3-oxo-1-pyridin-4-ylprop-1-en-1-olate;dihydrate is sourced from PubChem (CID 139117820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).