[[(E)-(4-butan-2-yloxyphenyl)methylideneamino]-methylamino]-[2-(4-formylphenoxy)propan-2-yl]-sulfanylidenephosphanium

C22H28N2O3PS+ — CID 88895584

IUPAC[[(E)-(4-butan-2-yloxyphenyl)methylideneamino]-methylamino]-[2-(4-formylphenoxy)propan-2-yl]-sulfanylidenephosphanium
SMILESCCC(C)Oc1ccc(/C=N/N(C)[P+](=S)C(C)(C)Oc2ccc(C=O)cc2)cc1
InChIInChI=1S/C22H28N2O3PS/c1-6-17(2)26-20-11-7-18(8-12-20)15-23-24(5)28(29)22(3,4)27-21-13-9-19(16-25)10-14-21/h7-17H,6H2,1-5H3/q+1/b23-15+
InChIKeyGCSCTXQPCMIYBH-HZHRSRAPSA-N
MW431.52 g/mol
LogP5.62
Rot. Bonds10

About [[(E)-(4-butan-2-yloxyphenyl)methylideneamino]-methylamino]-[2-(4-formylphenoxy)propan-2-yl]-sulfanylidenephosphanium

[[(E)-(4-butan-2-yloxyphenyl)methylideneamino]-methylamino]-[2-(4-formylphenoxy)propan-2-yl]-sulfanylidenephosphanium (PubChem CID 88895584) has the molecular formula C22H28N2O3PS+ and a molecular weight of 431.52 g/mol. Its IUPAC name is [[(E)-(4-butan-2-yloxyphenyl)methylideneamino]-methylamino]-[2-(4-formylphenoxy)propan-2-yl]-sulfanylidenephosphanium.

Molecular Properties

Compound Name[[(E)-(4-butan-2-yloxyphenyl)methylideneamino]-methylamino]-[2-(4-formylphenoxy)propan-2-yl]-sulfanylidenephosphanium
PubChem CID88895584
Molecular FormulaC22H28N2O3PS+
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name[[(E)-(4-butan-2-yloxyphenyl)methylideneamino]-methylamino]-[2-(4-formylphenoxy)propan-2-yl]-sulfanylidenephosphanium
SMILESCCC(C)Oc1ccc(/C=N/N(C)[P+](=S)C(C)(C)Oc2ccc(C=O)cc2)cc1
InChIInChI=1S/C22H28N2O3PS/c1-6-17(2)26-20-11-7-18(8-12-20)15-23-24(5)28(29)22(3,4)27-21-13-9-19(16-25)10-14-21/h7-17H,6H2,1-5H3/q+1/b23-15+
InChIKeyGCSCTXQPCMIYBH-HZHRSRAPSA-N
XLogP5.62
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [[(E)-(4-butan-2-yloxyphenyl)methylideneamino]-methylamino]-[2-(4-formylphenoxy)propan-2-yl]-sulfanylidenephosphanium?
The IUPAC name of [[(E)-(4-butan-2-yloxyphenyl)methylideneamino]-methylamino]-[2-(4-formylphenoxy)propan-2-yl]-sulfanylidenephosphanium (CID 88895584) is [[(E)-(4-butan-2-yloxyphenyl)methylideneamino]-methylamino]-[2-(4-formylphenoxy)propan-2-yl]-sulfanylidenephosphanium.
What is the SMILES notation for [[(E)-(4-butan-2-yloxyphenyl)methylideneamino]-methylamino]-[2-(4-formylphenoxy)propan-2-yl]-sulfanylidenephosphanium?
The canonical SMILES for [[(E)-(4-butan-2-yloxyphenyl)methylideneamino]-methylamino]-[2-(4-formylphenoxy)propan-2-yl]-sulfanylidenephosphanium is CCC(C)Oc1ccc(/C=N/N(C)[P+](=S)C(C)(C)Oc2ccc(C=O)cc2)cc1.
What is the InChIKey of [[(E)-(4-butan-2-yloxyphenyl)methylideneamino]-methylamino]-[2-(4-formylphenoxy)propan-2-yl]-sulfanylidenephosphanium?
The InChIKey is GCSCTXQPCMIYBH-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H28N2O3PS/c1-6-17(2)26-20-11-7-18(8-12-20)15-23-24(5)28(29)22(3,4)27-21-13-9-19(16-25)10-14-21/h7-17H,6H2,1-5H3/q+1/b23-15+.
What are the key properties of [[(E)-(4-butan-2-yloxyphenyl)methylideneamino]-methylamino]-[2-(4-formylphenoxy)propan-2-yl]-sulfanylidenephosphanium?
[[(E)-(4-butan-2-yloxyphenyl)methylideneamino]-methylamino]-[2-(4-formylphenoxy)propan-2-yl]-sulfanylidenephosphanium has a molecular weight of 431.52 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-(4-butan-2-yloxyphenyl)methylideneamino]-methylamino]-[2-(4-formylphenoxy)propan-2-yl]-sulfanylidenephosphanium is sourced from PubChem (CID 88895584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).