2-(4-formylphenoxy)butan-2-yl-[methyl-[(E)-[4-(2-thiophosphorosobutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium

C23H29N2O3P2S2+ — CID 89014942

IUPAC2-(4-formylphenoxy)butan-2-yl-[methyl-[(E)-[4-(2-thiophosphorosobutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
SMILESCCC(C)(Oc1ccc(/C=N/N(C)[P+](=S)C(C)(CC)Oc2ccc(C=O)cc2)cc1)P=S
InChIInChI=1S/C23H29N2O3P2S2/c1-6-22(3,29-31)27-20-12-8-18(9-13-20)16-24-25(5)30(32)23(4,7-2)28-21-14-10-19(17-26)11-15-21/h8-17H,6-7H2,1-5H3/q+1/b24-16+
InChIKeyBZNSWZUUTWOBPP-LFVJCYFKSA-N
MW507.58 g/mol
LogP6.74
Rot. Bonds12

About 2-(4-formylphenoxy)butan-2-yl-[methyl-[(E)-[4-(2-thiophosphorosobutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium

2-(4-formylphenoxy)butan-2-yl-[methyl-[(E)-[4-(2-thiophosphorosobutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium (PubChem CID 89014942) has the molecular formula C23H29N2O3P2S2+ and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-(4-formylphenoxy)butan-2-yl-[methyl-[(E)-[4-(2-thiophosphorosobutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium.

Molecular Properties

Compound Name2-(4-formylphenoxy)butan-2-yl-[methyl-[(E)-[4-(2-thiophosphorosobutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
PubChem CID89014942
Molecular FormulaC23H29N2O3P2S2+
Molecular Weight507.58 g/mol
Exact Mass507.11
IUPAC Name2-(4-formylphenoxy)butan-2-yl-[methyl-[(E)-[4-(2-thiophosphorosobutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
SMILESCCC(C)(Oc1ccc(/C=N/N(C)[P+](=S)C(C)(CC)Oc2ccc(C=O)cc2)cc1)P=S
InChIInChI=1S/C23H29N2O3P2S2/c1-6-22(3,29-31)27-20-12-8-18(9-13-20)16-24-25(5)30(32)23(4,7-2)28-21-14-10-19(17-26)11-15-21/h8-17H,6-7H2,1-5H3/q+1/b24-16+
InChIKeyBZNSWZUUTWOBPP-LFVJCYFKSA-N
XLogP6.74
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 56.74
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 2-(4-formylphenoxy)butan-2-yl-[methyl-[(E)-[4-(2-thiophosphorosobutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?
The IUPAC name of 2-(4-formylphenoxy)butan-2-yl-[methyl-[(E)-[4-(2-thiophosphorosobutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium (CID 89014942) is 2-(4-formylphenoxy)butan-2-yl-[methyl-[(E)-[4-(2-thiophosphorosobutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium.
What is the SMILES notation for 2-(4-formylphenoxy)butan-2-yl-[methyl-[(E)-[4-(2-thiophosphorosobutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?
The canonical SMILES for 2-(4-formylphenoxy)butan-2-yl-[methyl-[(E)-[4-(2-thiophosphorosobutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium is CCC(C)(Oc1ccc(/C=N/N(C)[P+](=S)C(C)(CC)Oc2ccc(C=O)cc2)cc1)P=S.
What is the InChIKey of 2-(4-formylphenoxy)butan-2-yl-[methyl-[(E)-[4-(2-thiophosphorosobutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?
The InChIKey is BZNSWZUUTWOBPP-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H29N2O3P2S2/c1-6-22(3,29-31)27-20-12-8-18(9-13-20)16-24-25(5)30(32)23(4,7-2)28-21-14-10-19(17-26)11-15-21/h8-17H,6-7H2,1-5H3/q+1/b24-16+.
What are the key properties of 2-(4-formylphenoxy)butan-2-yl-[methyl-[(E)-[4-(2-thiophosphorosobutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?
2-(4-formylphenoxy)butan-2-yl-[methyl-[(E)-[4-(2-thiophosphorosobutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium has a molecular weight of 507.58 g/mol, XLogP of 6.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylphenoxy)butan-2-yl-[methyl-[(E)-[4-(2-thiophosphorosobutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium is sourced from PubChem (CID 89014942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).