2-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-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

C24H20Cl2N3O4+ — CID 78577744

IUPAC2-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-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
SMILESCOCCCn1c2c(c(=O)[nH]c1=O)C(c1cccc(Cl)c1Cl)C1=C(O)c3ccccc3C1=[NH+]2
InChIInChI=1S/C24H19Cl2N3O4/c1-33-11-5-10-29-22-18(23(31)28-24(29)32)16(14-8-4-9-15(25)19(14)26)17-20(27-22)12-6-2-3-7-13(12)21(17)30/h2-4,6-9,16,30H,5,10-11H2,1H3,(H,28,31,32)/p+1
InChIKeyMARWPQAYLFXXMP-UHFFFAOYSA-O
MW485.35 g/mol
LogP2.51
Rot. Bonds5

About 2-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-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

2-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-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 (PubChem CID 78577744) has the molecular formula C24H20Cl2N3O4+ and a molecular weight of 485.35 g/mol. Its IUPAC name is 2-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-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.

Molecular Properties

Compound Name2-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-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
PubChem CID78577744
Molecular FormulaC24H20Cl2N3O4+
Molecular Weight485.35 g/mol
Exact Mass484.08
IUPAC Name2-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-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
SMILESCOCCCn1c2c(c(=O)[nH]c1=O)C(c1cccc(Cl)c1Cl)C1=C(O)c3ccccc3C1=[NH+]2
InChIInChI=1S/C24H19Cl2N3O4/c1-33-11-5-10-29-22-18(23(31)28-24(29)32)16(14-8-4-9-15(25)19(14)26)17-20(27-22)12-6-2-3-7-13(12)21(17)30/h2-4,6-9,16,30H,5,10-11H2,1H3,(H,28,31,32)/p+1
InChIKeyMARWPQAYLFXXMP-UHFFFAOYSA-O
XLogP2.51
TPSA98.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.35
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-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?
The IUPAC name of 2-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-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 (CID 78577744) is 2-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-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.
What is the SMILES notation for 2-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-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?
The canonical SMILES for 2-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-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 is COCCCn1c2c(c(=O)[nH]c1=O)C(c1cccc(Cl)c1Cl)C1=C(O)c3ccccc3C1=[NH+]2.
What is the InChIKey of 2-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-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?
The InChIKey is MARWPQAYLFXXMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19Cl2N3O4/c1-33-11-5-10-29-22-18(23(31)28-24(29)32)16(14-8-4-9-15(25)19(14)26)17-20(27-22)12-6-2-3-7-13(12)21(17)30/h2-4,6-9,16,30H,5,10-11H2,1H3,(H,28,31,32)/p+1.
What are the key properties of 2-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-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?
2-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-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 has a molecular weight of 485.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-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 is sourced from PubChem (CID 78577744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).