[4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium

C24H27N4O8P3S+2 — CID 59401065

IUPAC[4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium
SMILESCOc1ccc(/C=N/N(C)[P+](=S)Oc2ccc(/C=N/N(C)[P+](=O)Oc3ccc(C(O)P(=O)(O)O)cc3)cc2)cc1
InChIInChI=1S/C24H25N4O8P3S/c1-27(37(30)35-22-14-8-20(9-15-22)24(29)39(31,32)33)25-16-19-6-12-23(13-7-19)36-38(40)28(2)26-17-18-4-10-21(34-3)11-5-18/h4-17,24,29H,1-3H3/p+2/b25-16+,26-17+
InChIKeyMSWOTIXBVWBENE-ZZZAPRPPSA-P
MW624.49 g/mol
LogP4.98
Rot. Bonds13

About [4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium

[4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium (PubChem CID 59401065) has the molecular formula C24H27N4O8P3S+2 and a molecular weight of 624.49 g/mol. Its IUPAC name is [4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium.

Molecular Properties

Compound Name[4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium
PubChem CID59401065
Molecular FormulaC24H27N4O8P3S+2
Molecular Weight624.49 g/mol
Exact Mass624.08
IUPAC Name[4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium
SMILESCOc1ccc(/C=N/N(C)[P+](=S)Oc2ccc(/C=N/N(C)[P+](=O)Oc3ccc(C(O)P(=O)(O)O)cc3)cc2)cc1
InChIInChI=1S/C24H25N4O8P3S/c1-27(37(30)35-22-14-8-20(9-15-22)24(29)39(31,32)33)25-16-19-6-12-23(13-7-19)36-38(40)28(2)26-17-18-4-10-21(34-3)11-5-18/h4-17,24,29H,1-3H3/p+2/b25-16+,26-17+
InChIKeyMSWOTIXBVWBENE-ZZZAPRPPSA-P
XLogP4.98
TPSA153.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.49
LogP ≤ 54.98
H-Bond Donors ≤ 53
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 [4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium with MolForge

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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-[bis(trimethylsilyloxy)phosphoryl-[methyl(trimethylsilyl)amino]methyl]phenoxy]-[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
CID 91401996
disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate
CID 59558270
[4-[dimethoxyphosphoryl-[dimethoxyphosphorylmethyl(prop-2-enyl)amino]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
CID 58875582
[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-[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
[4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
CID 172967184
disodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate
CID 59400991
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
azido-bis(phosphanyl)phosphane;[4-(dimethoxyphosphorylmethyl)phenoxy]-[methyl-[(E)-[4-[methylamino(sulfanylidene)phosphaniumyl]oxyphenyl]methylideneamino]amino]-sulfanylidenephosphanium;4-methanimidoylphenol
CID 172974354

Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium?
The IUPAC name of [4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium (CID 59401065) is [4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium.
What is the SMILES notation for [4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium?
The canonical SMILES for [4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium is COc1ccc(/C=N/N(C)[P+](=S)Oc2ccc(/C=N/N(C)[P+](=O)Oc3ccc(C(O)P(=O)(O)O)cc3)cc2)cc1.
What is the InChIKey of [4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium?
The InChIKey is MSWOTIXBVWBENE-ZZZAPRPPSA-P. The full InChI is InChI=1S/C24H25N4O8P3S/c1-27(37(30)35-22-14-8-20(9-15-22)24(29)39(31,32)33)25-16-19-6-12-23(13-7-19)36-38(40)28(2)26-17-18-4-10-21(34-3)11-5-18/h4-17,24,29H,1-3H3/p+2/b25-16+,26-17+.
What are the key properties of [4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium?
[4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium has a molecular weight of 624.49 g/mol, XLogP of 4.98, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium is sourced from PubChem (CID 59401065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).