disodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate

C18H26N3Na2O8P6S+ — CID 59400991

IUPACdisodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate
SMILESCN(/N=C/c1ccc(OP(P)P)cc1)[P+](=S)Oc1ccc(CCN(CP(=O)([O-])O)CP(=O)([O-])O)cc1.[Na+].[Na+]
InChIInChI=1S/C18H27N3O8P6S.2Na/c1-20(19-12-16-4-8-18(9-5-16)29-33(30)31)32(36)28-17-6-2-15(3-7-17)10-11-21(13-34(22,23)24)14-35(25,26)27;;/h2-9,12H,10-11,13-14,30-31H2,1H3,(H3-,22,23,24,25,26,27);;/q;2*+1/p-1/b19-12+;;
InChIKeyXTGRTFPMBCBXOK-SWFGUFHISA-M
MW676.31 g/mol
LogP-2.98
Rot. Bonds14

About disodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate

disodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate (PubChem CID 59400991) has the molecular formula C18H26N3Na2O8P6S+ and a molecular weight of 676.31 g/mol. Its IUPAC name is disodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate.

Molecular Properties

Compound Namedisodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate
PubChem CID59400991
Molecular FormulaC18H26N3Na2O8P6S+
Molecular Weight676.31 g/mol
Exact Mass675.97
IUPAC Namedisodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate
SMILESCN(/N=C/c1ccc(OP(P)P)cc1)[P+](=S)Oc1ccc(CCN(CP(=O)([O-])O)CP(=O)([O-])O)cc1.[Na+].[Na+]
InChIInChI=1S/C18H27N3O8P6S.2Na/c1-20(19-12-16-4-8-18(9-5-16)29-33(30)31)32(36)28-17-6-2-15(3-7-17)10-11-21(13-34(22,23)24)14-35(25,26)27;;/h2-9,12H,10-11,13-14,30-31H2,1H3,(H3-,22,23,24,25,26,27);;/q;2*+1/p-1/b19-12+;;
InChIKeyXTGRTFPMBCBXOK-SWFGUFHISA-M
XLogP-2.98
TPSA158.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.31
LogP ≤ 5-2.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
CID 59558263
[4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[methyl-(methylideneamino)amino]-sulfanylidenephosphanium;(4-ethenylphenoxy)-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium
CID 172973930
disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate
CID 59558270
[[[4-[azido(phosphanyl)phosphanyl]phosphanyloxyphenyl]methylideneamino]-methylamino]-[4-[[4-[[[[4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]methyliminophosphanyl]phenoxy]-sulfanylidenephosphanium;1,1'-biphenyl
CID 90931812
[[[4-[[[(4-azidooxyphenyl)methylideneamino]-methylamino]methoxy]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[4-[[[[4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]-sulfanylidenephosphanium
CID 158324030
nonasodium;[4-[2-[bis[[oxidooxy(oxo)phosphaniumyl]methyl]amino]-3-methoxy-3-oxopropyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium;hydroxy-[hydroxy-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]phosphinate;hydroxy-[[[hydroxy(oxido)phosphoryl]methyl-[2-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl]amino]methyl]phosphinate;hydroxy-[[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]phosphinate;[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-[4-[methylamino-[oxidooxy(oxo)phosphaniumyl]methyl]phenoxy]-sulfanylidenephosphanium;[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-[4-[oxidooxyphosphanyl-[oxidooxyphosphanylmethyl(prop-2-enyl)amino]methyl]phenoxy]-sulfanylidenephosphanium
CID 172952554
[4-[2-(dimethanidylamino)ethyl]phenoxy]-[[(E)-[4-[(E)-(diphosphanylphosphanylidenehydrazinylidene)hydrazinylidene]phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium;tungsten
CID 140625751
[4-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium
CID 59558277
[4-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium;[4-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium;[4-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium
CID 172927591
[4-[dimethoxyphosphoryl(hydroxy)methyl]phenoxy]-[[(Z)-[4-[[[(Z)-[4-[[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium
CID 90931100
azido-bis(phosphanyl)phosphane;[4-(dimethoxyphosphorylmethyl)phenoxy]-[methyl-[(E)-[4-[methylamino(sulfanylidene)phosphaniumyl]oxyphenyl]methylideneamino]amino]-sulfanylidenephosphanium;4-methanimidoylphenol
CID 172974354
[4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium
CID 59401065

Frequently Asked Questions

What is the IUPAC name of disodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate?
The IUPAC name of disodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate (CID 59400991) is disodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate.
What is the SMILES notation for disodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate?
The canonical SMILES for disodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate is CN(/N=C/c1ccc(OP(P)P)cc1)[P+](=S)Oc1ccc(CCN(CP(=O)([O-])O)CP(=O)([O-])O)cc1.[Na+].[Na+].
What is the InChIKey of disodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate?
The InChIKey is XTGRTFPMBCBXOK-SWFGUFHISA-M. The full InChI is InChI=1S/C18H27N3O8P6S.2Na/c1-20(19-12-16-4-8-18(9-5-16)29-33(30)31)32(36)28-17-6-2-15(3-7-17)10-11-21(13-34(22,23)24)14-35(25,26)27;;/h2-9,12H,10-11,13-14,30-31H2,1H3,(H3-,22,23,24,25,26,27);;/q;2*+1/p-1/b19-12+;;.
What are the key properties of disodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate?
disodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate has a molecular weight of 676.31 g/mol, XLogP of -2.98, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate is sourced from PubChem (CID 59400991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).