(2-acetyl-4-tert-butylphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylidene]-sulfanyloxyazanium

C26H33N2O5S+ — CID 88690971

IUPAC(2-acetyl-4-tert-butylphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylidene]-sulfanyloxyazanium
SMILESCC(=O)c1cc(C(C)(C)C)ccc1[N+](=CCCCOc1ccc2c(c1)C(C)(C)OC(=O)N2)OS
InChIInChI=1S/C26H32N2O5S/c1-17(29)20-15-18(25(2,3)4)9-12-23(20)28(33-34)13-7-8-14-31-19-10-11-22-21(16-19)26(5,6)32-24(30)27-22/h9-13,15-16H,7-8,14H2,1-6H3,(H-,27,30,34)/p+1
InChIKeyWNFXCJBFBPJQMT-UHFFFAOYSA-O
MW485.63 g/mol
LogP6.33
Rot. Bonds8

About (2-acetyl-4-tert-butylphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylidene]-sulfanyloxyazanium

(2-acetyl-4-tert-butylphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylidene]-sulfanyloxyazanium (PubChem CID 88690971) has the molecular formula C26H33N2O5S+ and a molecular weight of 485.63 g/mol. Its IUPAC name is (2-acetyl-4-tert-butylphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylidene]-sulfanyloxyazanium.

Molecular Properties

Compound Name(2-acetyl-4-tert-butylphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylidene]-sulfanyloxyazanium
PubChem CID88690971
Molecular FormulaC26H33N2O5S+
Molecular Weight485.63 g/mol
Exact Mass485.21
IUPAC Name(2-acetyl-4-tert-butylphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylidene]-sulfanyloxyazanium
SMILESCC(=O)c1cc(C(C)(C)C)ccc1[N+](=CCCCOc1ccc2c(c1)C(C)(C)OC(=O)N2)OS
InChIInChI=1S/C26H32N2O5S/c1-17(29)20-15-18(25(2,3)4)9-12-23(20)28(33-34)13-7-8-14-31-19-10-11-22-21(16-19)26(5,6)32-24(30)27-22/h9-13,15-16H,7-8,14H2,1-6H3,(H-,27,30,34)/p+1
InChIKeyWNFXCJBFBPJQMT-UHFFFAOYSA-O
XLogP6.33
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

(2-acetyl-3,4-dichlorophenyl)-[4-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)oxy]butylidene]-sulfanyloxyazanium
CID 88692906
6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 88691199
6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 13260531
(2-acetyl-3,4-dimethoxyphenyl)-[3-[(2-oxo-4-propan-2-yl-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]propylidene]-sulfanyloxyazanium
CID 88691149
4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one
CID 13260559
4,4-dimethyl-6-(4-pyridin-2-ylsulfinylbutoxy)-1H-3,1-benzoxazin-2-one
CID 13260598
(2-benzoyl-3,4-dimethoxyphenyl)-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butylidene]-sulfanyloxyazanium
CID 88693329
6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 13260557
6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 88703515
7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 88690884
5-[4-(4-tert-butylphenyl)sulfonylbutoxy]-3,3-dimethyl-1H-indol-2-one
CID 13084617
3-(5-tert-butyl-2-hydroxyphenyl)-3-(4-pent-4-enoxyphenyl)-1H-indol-2-one
CID 11554012

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-tert-butylphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylidene]-sulfanyloxyazanium?
The IUPAC name of (2-acetyl-4-tert-butylphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylidene]-sulfanyloxyazanium (CID 88690971) is (2-acetyl-4-tert-butylphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylidene]-sulfanyloxyazanium.
What is the SMILES notation for (2-acetyl-4-tert-butylphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylidene]-sulfanyloxyazanium?
The canonical SMILES for (2-acetyl-4-tert-butylphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylidene]-sulfanyloxyazanium is CC(=O)c1cc(C(C)(C)C)ccc1[N+](=CCCCOc1ccc2c(c1)C(C)(C)OC(=O)N2)OS.
What is the InChIKey of (2-acetyl-4-tert-butylphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylidene]-sulfanyloxyazanium?
The InChIKey is WNFXCJBFBPJQMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N2O5S/c1-17(29)20-15-18(25(2,3)4)9-12-23(20)28(33-34)13-7-8-14-31-19-10-11-22-21(16-19)26(5,6)32-24(30)27-22/h9-13,15-16H,7-8,14H2,1-6H3,(H-,27,30,34)/p+1.
What are the key properties of (2-acetyl-4-tert-butylphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylidene]-sulfanyloxyazanium?
(2-acetyl-4-tert-butylphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylidene]-sulfanyloxyazanium has a molecular weight of 485.63 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4-tert-butylphenyl)-[4-[(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)oxy]butylidene]-sulfanyloxyazanium is sourced from PubChem (CID 88690971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).