[4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium

C28H37N3O6P3S+ — CID 172967184

IUPAC[4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
SMILESCOc1ccc(/C=N/N(C)[P+](=S)Oc2ccc(C(N(Cc3ccccc3)CP(OC)OC)P(OC)OC)cc2)cc1
InChIInChI=1S/C28H37N3O6P3S/c1-30(29-20-23-12-16-26(32-2)17-13-23)40(41)37-27-18-14-25(15-19-27)28(39(35-5)36-6)31(22-38(33-3)34-4)21-24-10-8-7-9-11-24/h7-20,28H,21-22H2,1-6H3/q+1/b29-20+
InChIKeyIJGIXDOUCRZOBJ-ZTKZIYFRSA-N
MW636.61 g/mol
LogP7.48
Rot. Bonds17

About [4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium

[4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium (PubChem CID 172967184) has the molecular formula C28H37N3O6P3S+ and a molecular weight of 636.61 g/mol. Its IUPAC name is [4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium.

Molecular Properties

Compound Name[4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
PubChem CID172967184
Molecular FormulaC28H37N3O6P3S+
Molecular Weight636.61 g/mol
Exact Mass636.16
IUPAC Name[4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
SMILESCOc1ccc(/C=N/N(C)[P+](=S)Oc2ccc(C(N(Cc3ccccc3)CP(OC)OC)P(OC)OC)cc2)cc1
InChIInChI=1S/C28H37N3O6P3S/c1-30(29-20-23-12-16-26(32-2)17-13-23)40(41)37-27-18-14-25(15-19-27)28(39(35-5)36-6)31(22-38(33-3)34-4)21-24-10-8-7-9-11-24/h7-20,28H,21-22H2,1-6H3/q+1/b29-20+
InChIKeyIJGIXDOUCRZOBJ-ZTKZIYFRSA-N
XLogP7.48
TPSA74.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.61
LogP ≤ 57.48
H-Bond Donors ≤ 50
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-[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;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate
CID 59558270
[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;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate
CID 59400991
(E)-1-(4-methoxyphenyl)-N-phenoxymethanimine
CID 11790929
(E)-1-(4-methoxyphenyl)-N-phenylmethoxymethanimine
CID 11499688
[[[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

Frequently Asked Questions

What is the IUPAC name of [4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium?
The IUPAC name of [4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium (CID 172967184) is [4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium.
What is the SMILES notation for [4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium?
The canonical SMILES for [4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium is COc1ccc(/C=N/N(C)[P+](=S)Oc2ccc(C(N(Cc3ccccc3)CP(OC)OC)P(OC)OC)cc2)cc1.
What is the InChIKey of [4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium?
The InChIKey is IJGIXDOUCRZOBJ-ZTKZIYFRSA-N. The full InChI is InChI=1S/C28H37N3O6P3S/c1-30(29-20-23-12-16-26(32-2)17-13-23)40(41)37-27-18-14-25(15-19-27)28(39(35-5)36-6)31(22-38(33-3)34-4)21-24-10-8-7-9-11-24/h7-20,28H,21-22H2,1-6H3/q+1/b29-20+.
What are the key properties of [4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium?
[4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium has a molecular weight of 636.61 g/mol, XLogP of 7.48, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[benzyl(dimethoxyphosphanylmethyl)amino]-dimethoxyphosphanylmethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium is sourced from PubChem (CID 172967184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).