(2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium

C28H29N2O6S+ — CID 88693329

IUPAC(2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium
SMILESCOc1ccc([N+](=CCCCOc2ccc3c(c2)CCC(=O)N3)OS)c(C(=O)c2ccccc2)c1OC
InChIInChI=1S/C28H28N2O6S/c1-33-24-14-13-23(26(28(24)34-2)27(32)19-8-4-3-5-9-19)30(36-37)16-6-7-17-35-21-11-12-22-20(18-21)10-15-25(31)29-22/h3-5,8-9,11-14,16,18H,6-7,10,15,17H2,1-2H3,(H-,29,31,37)/p+1
InChIKeyPXNUOSRDQJPZTJ-UHFFFAOYSA-O
MW521.62 g/mol
LogP5.17
Rot. Bonds11

About (2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium

(2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium (PubChem CID 88693329) has the molecular formula C28H29N2O6S+ and a molecular weight of 521.62 g/mol. Its IUPAC name is (2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium.

Molecular Properties

Compound Name(2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium
PubChem CID88693329
Molecular FormulaC28H29N2O6S+
Molecular Weight521.62 g/mol
Exact Mass521.17
IUPAC Name(2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium
SMILESCOc1ccc([N+](=CCCCOc2ccc3c(c2)CCC(=O)N3)OS)c(C(=O)c2ccccc2)c1OC
InChIInChI=1S/C28H28N2O6S/c1-33-24-14-13-23(26(28(24)34-2)27(32)19-8-4-3-5-9-19)30(36-37)16-6-7-17-35-21-11-12-22-20(18-21)10-15-25(31)29-22/h3-5,8-9,11-14,16,18H,6-7,10,15,17H2,1-2H3,(H-,29,31,37)/p+1
InChIKeyPXNUOSRDQJPZTJ-UHFFFAOYSA-O
XLogP5.17
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium?
The IUPAC name of (2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium (CID 88693329) is (2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium.
What is the SMILES notation for (2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium?
The canonical SMILES for (2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium is COc1ccc([N+](=CCCCOc2ccc3c(c2)CCC(=O)N3)OS)c(C(=O)c2ccccc2)c1OC.
What is the InChIKey of (2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium?
The InChIKey is PXNUOSRDQJPZTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28N2O6S/c1-33-24-14-13-23(26(28(24)34-2)27(32)19-8-4-3-5-9-19)30(36-37)16-6-7-17-35-21-11-12-22-20(18-21)10-15-25(31)29-22/h3-5,8-9,11-14,16,18H,6-7,10,15,17H2,1-2H3,(H-,29,31,37)/p+1.
What are the key properties of (2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium?
(2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium has a molecular weight of 521.62 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium is sourced from PubChem (CID 88693329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).