2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate

C24H19Cl2N3O5 — CID 54741152

IUPAC2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate
SMILESCC(=O)[O-].Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(Cl)c(Cl)c1)C1=C(O)c3ccccc3C1=[NH+]2
InChIInChI=1S/C22H15Cl2N3O3.C2H4O2/c1-26-20-17(21(29)27(2)22(26)30)15(10-7-8-13(23)14(24)9-10)16-18(25-20)11-5-3-4-6-12(11)19(16)28;1-2(3)4/h3-9,15,28H,1-2H3;1H3,(H,3,4)
InChIKeyVSCHGUFERNGQDA-UHFFFAOYSA-N
MW500.34 g/mol
LogP0.78
Rot. Bonds1

About 2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate

2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate (PubChem CID 54741152) has the molecular formula C24H19Cl2N3O5 and a molecular weight of 500.34 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate
PubChem CID54741152
Molecular FormulaC24H19Cl2N3O5
Molecular Weight500.34 g/mol
Exact Mass499.07
IUPAC Name2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate
SMILESCC(=O)[O-].Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(Cl)c(Cl)c1)C1=C(O)c3ccccc3C1=[NH+]2
InChIInChI=1S/C22H15Cl2N3O3.C2H4O2/c1-26-20-17(21(29)27(2)22(26)30)15(10-7-8-13(23)14(24)9-10)16-18(25-20)11-5-3-4-6-12(11)19(16)28;1-2(3)4/h3-9,15,28H,1-2H3;1H3,(H,3,4)
InChIKeyVSCHGUFERNGQDA-UHFFFAOYSA-N
XLogP0.78
TPSA118.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.34
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate?
The IUPAC name of 2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate (CID 54741152) is 2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate?
The canonical SMILES for 2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate is CC(=O)[O-].Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(Cl)c(Cl)c1)C1=C(O)c3ccccc3C1=[NH+]2.
What is the InChIKey of 2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate?
The InChIKey is VSCHGUFERNGQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O3.C2H4O2/c1-26-20-17(21(29)27(2)22(26)30)15(10-7-8-13(23)14(24)9-10)16-18(25-20)11-5-3-4-6-12(11)19(16)28;1-2(3)4/h3-9,15,28H,1-2H3;1H3,(H,3,4).
What are the key properties of 2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate?
2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate has a molecular weight of 500.34 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-17-hydroxy-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione acetate is sourced from PubChem (CID 54741152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).