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

C39H66N4O4P3S+ — CID 90969374

IUPAC2-[4-[[[2-diethylphosphoryl-2-[ethyl(methyl)phosphoryl]ethyl]-methylhydrazinylidene]methyl]phenoxy]hexan-2-yl-[methyl-[[4-(2-methylheptan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
SMILESCCCCCC(C)(C)Oc1ccc(C=NN(C)[P+](=S)C(C)(CCCC)Oc2ccc(C=NN(C)CC(P(C)(=O)CC)P(=O)(CC)CC)cc2)cc1
InChIInChI=1S/C39H66N4O4P3S/c1-12-17-19-28-38(6,7)46-35-24-20-34(21-25-35)31-41-43(10)48(51)39(8,29-18-13-2)47-36-26-22-33(23-27-36)30-40-42(9)32-37(49(11,44)14-3)50(45,15-4)16-5/h20-27,30-31,37H,12-19,28-29,32H2,1-11H3/q+1
InChIKeyCUKRCVBWEJQTEX-UHFFFAOYSA-N
MW779.97 g/mol
LogP11.54
Rot. Bonds24

About 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

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 (PubChem CID 90969374) has the molecular formula C39H66N4O4P3S+ and a molecular weight of 779.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[[[2-diethylphosphoryl-2-[ethyl(methyl)phosphoryl]ethyl]-methylhydrazinylidene]methyl]phenoxy]hexan-2-yl-[methyl-[[4-(2-methylheptan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
PubChem CID90969374
Molecular FormulaC39H66N4O4P3S+
Molecular Weight779.97 g/mol
Exact Mass779.40
IUPAC Name2-[4-[[[2-diethylphosphoryl-2-[ethyl(methyl)phosphoryl]ethyl]-methylhydrazinylidene]methyl]phenoxy]hexan-2-yl-[methyl-[[4-(2-methylheptan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
SMILESCCCCCC(C)(C)Oc1ccc(C=NN(C)[P+](=S)C(C)(CCCC)Oc2ccc(C=NN(C)CC(P(C)(=O)CC)P(=O)(CC)CC)cc2)cc1
InChIInChI=1S/C39H66N4O4P3S/c1-12-17-19-28-38(6,7)46-35-24-20-34(21-25-35)31-41-43(10)48(51)39(8,29-18-13-2)47-36-26-22-33(23-27-36)30-40-42(9)32-37(49(11,44)14-3)50(45,15-4)16-5/h20-27,30-31,37H,12-19,28-29,32H2,1-11H3/q+1
InChIKeyCUKRCVBWEJQTEX-UHFFFAOYSA-N
XLogP11.54
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.97
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 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
[[(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
3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
CID 91587240
[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
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-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium
CID 138483704
[[(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
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
disodium;[butyl-[[hydroxy(oxido)phosphoryl]-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methyl]amino]methyl-hydroxyphosphinate
CID 59558270
N-[[4-(2,4-dimethylhex-4-en-2-yloxy)phenyl]methylideneamino]-N-thiophosphorosomethanamine
CID 90853113
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC(C)(C)Oc1ccc(C=NN(C)[P+](=S)C(C)(CCCC)Oc2ccc(C=NN(C)CC(P(C)(=O)CC)P(=O)(CC)CC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is CUKRCVBWEJQTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66N4O4P3S/c1-12-17-19-28-38(6,7)46-35-24-20-34(21-25-35)31-41-43(10)48(51)39(8,29-18-13-2)47-36-26-22-33(23-27-36)30-40-42(9)32-37(49(11,44)14-3)50(45,15-4)16-5/h20-27,30-31,37H,12-19,28-29,32H2,1-11H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 779.97 g/mol, XLogP of 11.54, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90969374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).