2-(4-chlorophenyl)-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

C24H21ClN3O4+ — CID 78577799

IUPAC2-(4-chlorophenyl)-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(c1ccc(Cl)cc1)C1=C(O)c3ccccc3C1=[NH+]2
InChIInChI=1S/C24H20ClN3O4/c1-32-12-4-11-28-22-19(23(30)27-24(28)31)17(13-7-9-14(25)10-8-13)18-20(26-22)15-5-2-3-6-16(15)21(18)29/h2-3,5-10,17,29H,4,11-12H2,1H3,(H,27,30,31)/p+1
InChIKeyJFWAKKUHLQLVTQ-UHFFFAOYSA-O
MW450.90 g/mol
LogP1.86
Rot. Bonds5

About 2-(4-chlorophenyl)-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-(4-chlorophenyl)-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 78577799) has the molecular formula C24H21ClN3O4+ and a molecular weight of 450.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-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-(4-chlorophenyl)-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 CID78577799
Molecular FormulaC24H21ClN3O4+
Molecular Weight450.90 g/mol
Exact Mass450.12
IUPAC Name2-(4-chlorophenyl)-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(c1ccc(Cl)cc1)C1=C(O)c3ccccc3C1=[NH+]2
InChIInChI=1S/C24H20ClN3O4/c1-32-12-4-11-28-22-19(23(30)27-24(28)31)17(13-7-9-14(25)10-8-13)18-20(26-22)15-5-2-3-6-16(15)21(18)29/h2-3,5-10,17,29H,4,11-12H2,1H3,(H,27,30,31)/p+1
InChIKeyJFWAKKUHLQLVTQ-UHFFFAOYSA-O
XLogP1.86
TPSA98.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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 78577799) is 2-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(c1ccc(Cl)cc1)C1=C(O)c3ccccc3C1=[NH+]2.
What is the InChIKey of 2-(4-chlorophenyl)-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 JFWAKKUHLQLVTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20ClN3O4/c1-32-12-4-11-28-22-19(23(30)27-24(28)31)17(13-7-9-14(25)10-8-13)18-20(26-22)15-5-2-3-6-16(15)21(18)29/h2-3,5-10,17,29H,4,11-12H2,1H3,(H,27,30,31)/p+1.
What are the key properties of 2-(4-chlorophenyl)-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-(4-chlorophenyl)-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 450.90 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-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 78577799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).