[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

C41H55N7O10P5S3+3 — CID 172973930

IUPAC[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
SMILESC=Cc1ccc(O[P+](=S)N(C)/N=C/c2ccc(O[P+](=S)N(C)/N=C/c3ccc(OC)cc3)cc2)cc1.C=NN(C)[P+](=S)Oc1ccc(CCN(CP(=O)(OC)OC)CP(=O)(OC)OC)cc1
InChIInChI=1S/C25H26N4O3P2S2.C16H29N3O7P3S/c1-5-20-6-14-24(15-7-20)31-33(35)29(3)27-19-22-10-16-25(17-11-22)32-34(36)28(2)26-18-21-8-12-23(30-4)13-9-21;1-17-18(2)27(30)26-16-9-7-15(8-10-16)11-12-19(13-28(20,22-3)23-4)14-29(21,24-5)25-6/h5-19H,1H2,2-4H3;7-10H,1,11-14H2,2-6H3/q+2;+1/b26-18+,27-19+;
InChIKeyMCYDJJLATFDFTE-ORHIBLQLSA-N
MW1057.00 g/mol
LogP10.69
Rot. Bonds27

About [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

[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 (PubChem CID 172973930) has the molecular formula C41H55N7O10P5S3+3 and a molecular weight of 1057.00 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID172973930
Molecular FormulaC41H55N7O10P5S3+3
Molecular Weight1057.00 g/mol
Exact Mass1056.18
IUPAC Name[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
SMILESC=Cc1ccc(O[P+](=S)N(C)/N=C/c2ccc(O[P+](=S)N(C)/N=C/c3ccc(OC)cc3)cc2)cc1.C=NN(C)[P+](=S)Oc1ccc(CCN(CP(=O)(OC)OC)CP(=O)(OC)OC)cc1
InChIInChI=1S/C25H26N4O3P2S2.C16H29N3O7P3S/c1-5-20-6-14-24(15-7-20)31-33(35)29(3)27-19-22-10-16-25(17-11-22)32-34(36)28(2)26-18-21-8-12-23(30-4)13-9-21;1-17-18(2)27(30)26-16-9-7-15(8-10-16)11-12-19(13-28(20,22-3)23-4)14-29(21,24-5)25-6/h5-19H,1H2,2-4H3;7-10H,1,11-14H2,2-6H3/q+2;+1/b26-18+,27-19+;
InChIKeyMCYDJJLATFDFTE-ORHIBLQLSA-N
XLogP10.69
TPSA158.02 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.00
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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-[dimethoxyphosphoryl-[dimethoxyphosphorylmethyl(prop-2-enyl)amino]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
CID 58875582
disodium;[2-[4-[[[(E)-[4-bis(phosphanyl)phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]ethyl-[[hydroxy(oxido)phosphoryl]methyl]amino]methyl-hydroxyphosphinate
CID 59400991
[[[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
[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-[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-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium
CID 59401065
disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate
CID 59558270
[4-[bis(trimethylsilyloxy)phosphoryl-[methyl(trimethylsilyl)amino]methyl]phenoxy]-[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
CID 91401996
[4-[2-(dimethanidylamino)ethyl]phenoxy]-[[(E)-[4-[(E)-(diphosphanylphosphanylidenehydrazinylidene)hydrazinylidene]phosphanyloxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium;tungsten
CID 140625751

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=Cc1ccc(O[P+](=S)N(C)/N=C/c2ccc(O[P+](=S)N(C)/N=C/c3ccc(OC)cc3)cc2)cc1.C=NN(C)[P+](=S)Oc1ccc(CCN(CP(=O)(OC)OC)CP(=O)(OC)OC)cc1.
What is the InChIKey of [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?
The InChIKey is MCYDJJLATFDFTE-ORHIBLQLSA-N. The full InChI is InChI=1S/C25H26N4O3P2S2.C16H29N3O7P3S/c1-5-20-6-14-24(15-7-20)31-33(35)29(3)27-19-22-10-16-25(17-11-22)32-34(36)28(2)26-18-21-8-12-23(30-4)13-9-21;1-17-18(2)27(30)26-16-9-7-15(8-10-16)11-12-19(13-28(20,22-3)23-4)14-29(21,24-5)25-6/h5-19H,1H2,2-4H3;7-10H,1,11-14H2,2-6H3/q+2;+1/b26-18+,27-19+;.
What are the key properties of [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?
[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 has a molecular weight of 1057.00 g/mol, XLogP of 10.69, 27 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 172973930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).