1-(4-formylphenoxy)ethyl-[methyl-[(E)-[4-(1-thiophosphorosoethoxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium

C19H21N2O3P2S2+ — CID 88895577

IUPAC1-(4-formylphenoxy)ethyl-[methyl-[(E)-[4-(1-thiophosphorosoethoxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
SMILESCC(Oc1ccc(/C=N/N(C)[P+](=S)C(C)Oc2ccc(C=O)cc2)cc1)P=S
InChIInChI=1S/C19H21N2O3P2S2/c1-14(25-27)23-18-8-4-16(5-9-18)12-20-21(3)26(28)15(2)24-19-10-6-17(13-22)7-11-19/h4-15H,1-3H3/q+1/b20-12+
InChIKeyFHAVSGKUOGARBI-UDWIEESQSA-N
MW451.47 g/mol
LogP5.18
Rot. Bonds10

About 1-(4-formylphenoxy)ethyl-[methyl-[(E)-[4-(1-thiophosphorosoethoxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium

1-(4-formylphenoxy)ethyl-[methyl-[(E)-[4-(1-thiophosphorosoethoxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium (PubChem CID 88895577) has the molecular formula C19H21N2O3P2S2+ and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-(4-formylphenoxy)ethyl-[methyl-[(E)-[4-(1-thiophosphorosoethoxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium.

Molecular Properties

Compound Name1-(4-formylphenoxy)ethyl-[methyl-[(E)-[4-(1-thiophosphorosoethoxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
PubChem CID88895577
Molecular FormulaC19H21N2O3P2S2+
Molecular Weight451.47 g/mol
Exact Mass451.05
IUPAC Name1-(4-formylphenoxy)ethyl-[methyl-[(E)-[4-(1-thiophosphorosoethoxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
SMILESCC(Oc1ccc(/C=N/N(C)[P+](=S)C(C)Oc2ccc(C=O)cc2)cc1)P=S
InChIInChI=1S/C19H21N2O3P2S2/c1-14(25-27)23-18-8-4-16(5-9-18)12-20-21(3)26(28)15(2)24-19-10-6-17(13-22)7-11-19/h4-15H,1-3H3/q+1/b20-12+
InChIKeyFHAVSGKUOGARBI-UDWIEESQSA-N
XLogP5.18
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-formylphenoxy)ethyl-[methyl-[(E)-[4-(1-thiophosphorosoethoxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?
The IUPAC name of 1-(4-formylphenoxy)ethyl-[methyl-[(E)-[4-(1-thiophosphorosoethoxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium (CID 88895577) is 1-(4-formylphenoxy)ethyl-[methyl-[(E)-[4-(1-thiophosphorosoethoxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium.
What is the SMILES notation for 1-(4-formylphenoxy)ethyl-[methyl-[(E)-[4-(1-thiophosphorosoethoxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?
The canonical SMILES for 1-(4-formylphenoxy)ethyl-[methyl-[(E)-[4-(1-thiophosphorosoethoxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium is CC(Oc1ccc(/C=N/N(C)[P+](=S)C(C)Oc2ccc(C=O)cc2)cc1)P=S.
What is the InChIKey of 1-(4-formylphenoxy)ethyl-[methyl-[(E)-[4-(1-thiophosphorosoethoxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?
The InChIKey is FHAVSGKUOGARBI-UDWIEESQSA-N. The full InChI is InChI=1S/C19H21N2O3P2S2/c1-14(25-27)23-18-8-4-16(5-9-18)12-20-21(3)26(28)15(2)24-19-10-6-17(13-22)7-11-19/h4-15H,1-3H3/q+1/b20-12+.
What are the key properties of 1-(4-formylphenoxy)ethyl-[methyl-[(E)-[4-(1-thiophosphorosoethoxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?
1-(4-formylphenoxy)ethyl-[methyl-[(E)-[4-(1-thiophosphorosoethoxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium has a molecular weight of 451.47 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-formylphenoxy)ethyl-[methyl-[(E)-[4-(1-thiophosphorosoethoxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium is sourced from PubChem (CID 88895577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).