disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate

C21H29N3Na2O8P3S+ — CID 59558270

IUPACdisodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate
SMILESCCCCN(CP(=O)([O-])O)C(c1ccc(O[P+](=S)N(C)/N=C/c2ccc(OC)cc2)cc1)P(=O)([O-])O.[Na+].[Na+]
InChIInChI=1S/C21H30N3O8P3S.2Na/c1-4-5-14-24(16-34(25,26)27)21(35(28,29)30)18-8-12-20(13-9-18)32-33(36)23(2)22-15-17-6-10-19(31-3)11-7-17;;/h6-13,15,21H,4-5,14,16H2,1-3H3,(H3-,25,26,27,28,29,30);;/q;2*+1/p-1/b22-15+;;
InChIKeySZWNMMXWCROHSY-IFGMWRHRSA-M
MW622.45 g/mol
LogP-3.03
Rot. Bonds14

About disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate

disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate (PubChem CID 59558270) has the molecular formula C21H29N3Na2O8P3S+ and a molecular weight of 622.45 g/mol. Its IUPAC name is disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate.

Molecular Properties

Compound Namedisodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate
PubChem CID59558270
Molecular FormulaC21H29N3Na2O8P3S+
Molecular Weight622.45 g/mol
Exact Mass622.07
IUPAC Namedisodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate
SMILESCCCCN(CP(=O)([O-])O)C(c1ccc(O[P+](=S)N(C)/N=C/c2ccc(OC)cc2)cc1)P(=O)([O-])O.[Na+].[Na+]
InChIInChI=1S/C21H30N3O8P3S.2Na/c1-4-5-14-24(16-34(25,26)27)21(35(28,29)30)18-8-12-20(13-9-18)32-33(36)23(2)22-15-17-6-10-19(31-3)11-7-17;;/h6-13,15,21H,4-5,14,16H2,1-3H3,(H3-,25,26,27,28,29,30);;/q;2*+1/p-1/b22-15+;;
InChIKeySZWNMMXWCROHSY-IFGMWRHRSA-M
XLogP-3.03
TPSA158.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.45
LogP ≤ 5-3.03
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'}

Analyze disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
[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-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium
CID 59401065
[4-[dimethoxyphosphoryl-[dimethoxyphosphorylmethyl(prop-2-enyl)amino]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
CID 58875582
[4-[bis(trimethylsilyloxy)phosphoryl-[methyl(trimethylsilyl)amino]methyl]phenoxy]-[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
CID 91401996
disodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate
CID 59400991
[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
[4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
CID 172967184
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-[dimethoxyphosphoryl(hydroxy)methyl]phenoxy]-[[(E)-[4-[[[[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylphosphanyl]oxycyclohex-2-en-1-yl]methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium
CID 136933531
methyl 2-(dibutylamino)-2-(4-methoxyphenyl)acetate
CID 169443554

Frequently Asked Questions

What is the IUPAC name of disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate?
The IUPAC name of disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate (CID 59558270) is disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate.
What is the SMILES notation for disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate?
The canonical SMILES for disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate is CCCCN(CP(=O)([O-])O)C(c1ccc(O[P+](=S)N(C)/N=C/c2ccc(OC)cc2)cc1)P(=O)([O-])O.[Na+].[Na+].
What is the InChIKey of disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate?
The InChIKey is SZWNMMXWCROHSY-IFGMWRHRSA-M. The full InChI is InChI=1S/C21H30N3O8P3S.2Na/c1-4-5-14-24(16-34(25,26)27)21(35(28,29)30)18-8-12-20(13-9-18)32-33(36)23(2)22-15-17-6-10-19(31-3)11-7-17;;/h6-13,15,21H,4-5,14,16H2,1-3H3,(H3-,25,26,27,28,29,30);;/q;2*+1/p-1/b22-15+;;.
What are the key properties of disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate?
disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate has a molecular weight of 622.45 g/mol, XLogP of -3.03, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate is sourced from PubChem (CID 59558270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).