[[(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).