[[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]pentan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium

C40H58N7O6P3S2+2 — CID 89365044

IUPAC[[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]pentan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium
SMILESCCCCCC(C)(N=[N+]=[N-])Oc1ccc(/C=N/N(C)[P+](=S)C(C)(CCC)Oc2ccc(/C=N/N(C)[P+](=S)C(C)(CCC)Oc3ccc(CP(=O)(O)O)cc3)cc2)cc1
InChIInChI=1S/C40H56N7O6P3S2/c1-9-12-13-28-38(4,44-45-41)51-35-20-14-32(15-21-35)29-42-46(7)54(57)39(5,26-10-2)52-36-22-16-33(17-23-36)30-43-47(8)55(58)40(6,27-11-3)53-37-24-18-34(19-25-37)31-56(48,49)50/h14-25,29-30H,9-13,26-28,31H2,1-8H3/p+2/b42-29+,43-30+
InChIKeyLSLIRLHZDDRGAS-AIDCDCCKSA-P
MW890.00 g/mol
LogP11.79
Rot. Bonds25

About [[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]pentan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium

[[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]pentan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium (PubChem CID 89365044) has the molecular formula C40H58N7O6P3S2+2 and a molecular weight of 890.00 g/mol. Its IUPAC name is [[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]pentan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium.

Molecular Properties

Compound Name[[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]pentan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium
PubChem CID89365044
Molecular FormulaC40H58N7O6P3S2+2
Molecular Weight890.00 g/mol
Exact Mass889.31
IUPAC Name[[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]pentan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium
SMILESCCCCCC(C)(N=[N+]=[N-])Oc1ccc(/C=N/N(C)[P+](=S)C(C)(CCC)Oc2ccc(/C=N/N(C)[P+](=S)C(C)(CCC)Oc3ccc(CP(=O)(O)O)cc3)cc2)cc1
InChIInChI=1S/C40H56N7O6P3S2/c1-9-12-13-28-38(4,44-45-41)51-35-20-14-32(15-21-35)29-42-46(7)54(57)39(5,26-10-2)52-36-22-16-33(17-23-36)30-43-47(8)55(58)40(6,27-11-3)53-37-24-18-34(19-25-37)31-56(48,49)50/h14-25,29-30H,9-13,26-28,31H2,1-8H3/p+2/b42-29+,43-30+
InChIKeyLSLIRLHZDDRGAS-AIDCDCCKSA-P
XLogP11.79
TPSA165.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.00
LogP ≤ 511.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]pentan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium with MolForge

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Related Compounds

[[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]propan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]hexan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]propan-2-yl]-sulfanylidenephosphanium
CID 89365045
2-[4-[[[2-diethylphosphoryl-2-[ethyl(methyl)phosphoryl]ethyl]-methylhydrazinylidene]methyl]phenoxy]hexan-2-yl-[methyl-[[4-(2-methylheptan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
CID 90969374
2-[4-[1-[benzyl(methyl)amino]-2-oxoethyl]phenoxy]pentan-2-yl-[methyl-[[4-(3-methylhexan-3-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
CID 91416952
[[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-(4-formylphenoxy)propan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium
CID 88895581
[[(E)-[4-[2-[amino-[amino(aminophosphanyl)phosphanyl]phosphanyl]pentan-2-yloxy]phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[[2-[4-[(E)-2-(2-methoxy-1,3,2-dioxaphosphetan-2-ium-2-yl)ethenyl]phenoxy]butan-2-yl-sulfanylidenephosphaniumyl]-methylhydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium
CID 88895549
3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
CID 91587240
[[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium
CID 138483704
2-[4-[[bis[4-(2-aminoethyl)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]propan-2-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
CID 123860301
azido-bis(phosphanyl)phosphane;[4-(dimethoxyphosphorylmethyl)phenoxy]-[methyl-[(E)-[4-[methylamino(sulfanylidene)phosphaniumyl]oxyphenyl]methylideneamino]amino]-sulfanylidenephosphanium;4-methanimidoylphenol
CID 172974354
disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate
CID 59558270
[4-[hydroxy(phosphono)methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-oxophosphanium
CID 59401065
2-(4-ethylphenoxy)-2-methyloctanoic acid
CID 175308867

Frequently Asked Questions

What is the IUPAC name of [[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]pentan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium?
The IUPAC name of [[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]pentan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium (CID 89365044) is [[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]pentan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium.
What is the SMILES notation for [[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]pentan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium?
The canonical SMILES for [[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]pentan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium is CCCCCC(C)(N=[N+]=[N-])Oc1ccc(/C=N/N(C)[P+](=S)C(C)(CCC)Oc2ccc(/C=N/N(C)[P+](=S)C(C)(CCC)Oc3ccc(CP(=O)(O)O)cc3)cc2)cc1.
What is the InChIKey of [[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]pentan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium?
The InChIKey is LSLIRLHZDDRGAS-AIDCDCCKSA-P. The full InChI is InChI=1S/C40H56N7O6P3S2/c1-9-12-13-28-38(4,44-45-41)51-35-20-14-32(15-21-35)29-42-46(7)54(57)39(5,26-10-2)52-36-22-16-33(17-23-36)30-43-47(8)55(58)40(6,27-11-3)53-37-24-18-34(19-25-37)31-56(48,49)50/h14-25,29-30H,9-13,26-28,31H2,1-8H3/p+2/b42-29+,43-30+.
What are the key properties of [[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]pentan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium?
[[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]pentan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium has a molecular weight of 890.00 g/mol, XLogP of 11.79, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-[4-(2-azidoheptan-2-yloxy)phenyl]methylideneamino]-methylamino]-[2-[4-[(E)-[methyl-[2-[4-(phosphonomethyl)phenoxy]pentan-2-yl-sulfanylidenephosphaniumyl]hydrazinylidene]methyl]phenoxy]pentan-2-yl]-sulfanylidenephosphanium is sourced from PubChem (CID 89365044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).