[[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium

C22H30N3O3P2S+ — CID 138483704

IUPAC[[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium
SMILESCCOc1ccc(/C=N/N(C)[P+](=S)C(C)(CC)Oc2ccc(C(NC)P=O)cc2)cc1
InChIInChI=1S/C22H30N3O3P2S/c1-6-22(3,28-20-14-10-18(11-15-20)21(23-4)29-26)30(31)25(5)24-16-17-8-12-19(13-9-17)27-7-2/h8-16,21,23H,6-7H2,1-5H3/q+1/b24-16+
InChIKeyOHWXLERXTDYZHL-LFVJCYFKSA-N
MW478.52 g/mol
LogP5.92
Rot. Bonds12

About [[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium

[[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium (PubChem CID 138483704) has the molecular formula C22H30N3O3P2S+ and a molecular weight of 478.52 g/mol. Its IUPAC name is [[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium.

Molecular Properties

Compound Name[[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium
PubChem CID138483704
Molecular FormulaC22H30N3O3P2S+
Molecular Weight478.52 g/mol
Exact Mass478.15
IUPAC Name[[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium
SMILESCCOc1ccc(/C=N/N(C)[P+](=S)C(C)(CC)Oc2ccc(C(NC)P=O)cc2)cc1
InChIInChI=1S/C22H30N3O3P2S/c1-6-22(3,28-20-14-10-18(11-15-20)21(23-4)29-26)30(31)25(5)24-16-17-8-12-19(13-9-17)27-7-2/h8-16,21,23H,6-7H2,1-5H3/q+1/b24-16+
InChIKeyOHWXLERXTDYZHL-LFVJCYFKSA-N
XLogP5.92
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[4-[1-[benzyl(methyl)amino]-2-oxoethyl]phenoxy]pentan-2-yl-[methyl-[[4-(3-methylhexan-3-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
CID 91416952
3-[4-(1-hydroxyethyl)phenoxy]hexan-3-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
CID 91587240
[[(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-[[[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
[[(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
4-ethoxy-N-[(E)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]benzenesulfonamide
CID 110516725
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-methylpropan-2-amine
CID 45093850
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-methylaniline
CID 90481154
N-[(4-tert-butylphenyl)methylideneamino]-4-ethoxybenzamide
CID 4132757
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929
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
1-(4-ethoxyphenyl)-2-N,2-N-diethyl-1-N,2-dimethylpropane-1,2-diamine
CID 79052774

Frequently Asked Questions

What is the IUPAC name of [[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium?
The IUPAC name of [[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium (CID 138483704) is [[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium.
What is the SMILES notation for [[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium?
The canonical SMILES for [[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium is CCOc1ccc(/C=N/N(C)[P+](=S)C(C)(CC)Oc2ccc(C(NC)P=O)cc2)cc1.
What is the InChIKey of [[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium?
The InChIKey is OHWXLERXTDYZHL-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H30N3O3P2S/c1-6-22(3,28-20-14-10-18(11-15-20)21(23-4)29-26)30(31)25(5)24-16-17-8-12-19(13-9-17)27-7-2/h8-16,21,23H,6-7H2,1-5H3/q+1/b24-16+.
What are the key properties of [[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium?
[[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium has a molecular weight of 478.52 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-(4-ethoxyphenyl)methylideneamino]-methylamino]-[2-[4-[methylamino(phosphoroso)methyl]phenoxy]butan-2-yl]-sulfanylidenephosphanium is sourced from PubChem (CID 138483704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).