2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,9-diaza-7-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-2,7,9,11,13,15-hexaene-4,6,17-trione

C24H20N3O4+ — CID 137257474

IUPAC2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,9-diaza-7-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-2,7,9,11,13,15-hexaene-4,6,17-trione
SMILESCc1cc(C2=C3C(=O)N(C)C(=O)[N+](C)=C3N=C3c4ccccc4C(=O)C32)cc(C)c1O
InChIInChI=1S/C24H19N3O4/c1-11-9-13(10-12(2)20(11)28)16-17-19(14-7-5-6-8-15(14)21(17)29)25-22-18(16)23(30)27(4)24(31)26(22)3/h5-10,17H,1-4H3/p+1
InChIKeyXQBBLQQXEPKTLC-UHFFFAOYSA-O
MW414.44 g/mol
LogP2.71
Rot. Bonds1

About 2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,9-diaza-7-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-2,7,9,11,13,15-hexaene-4,6,17-trione

2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,9-diaza-7-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-2,7,9,11,13,15-hexaene-4,6,17-trione (PubChem CID 137257474) has the molecular formula C24H20N3O4+ and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,9-diaza-7-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-2,7,9,11,13,15-hexaene-4,6,17-trione.

Molecular Properties

Compound Name2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,9-diaza-7-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-2,7,9,11,13,15-hexaene-4,6,17-trione
PubChem CID137257474
Molecular FormulaC24H20N3O4+
Molecular Weight414.44 g/mol
Exact Mass414.14
IUPAC Name2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,9-diaza-7-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-2,7,9,11,13,15-hexaene-4,6,17-trione
SMILESCc1cc(C2=C3C(=O)N(C)C(=O)[N+](C)=C3N=C3c4ccccc4C(=O)C32)cc(C)c1O
InChIInChI=1S/C24H19N3O4/c1-11-9-13(10-12(2)20(11)28)16-17-19(14-7-5-6-8-15(14)21(17)29)25-22-18(16)23(30)27(4)24(31)26(22)3/h5-10,17H,1-4H3/p+1
InChIKeyXQBBLQQXEPKTLC-UHFFFAOYSA-O
XLogP2.71
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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Related Compounds

(1S,2R)-2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
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3-(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol
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CID 71426741
4-[3-(4-hydroxy-3,5-dimethylphenyl)-10-methylpyrido[3,2-b][1,4]benzothiazin-7-yl]-2,6-dimethylphenol
CID 171073754
3-cyclopropyl-2-(4-hydroxy-3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one
CID 84899990
2-hydroxy-3-(4-methylphenyl)cyclohepta-2,4,6-trien-1-one
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(1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 996050
(1R,2R)-5,7-dimethyl-2-(4-phenylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 25373440
ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,9-diaza-7-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-2,7,9,11,13,15-hexaene-4,6,17-trione?
The IUPAC name of 2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,9-diaza-7-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-2,7,9,11,13,15-hexaene-4,6,17-trione (CID 137257474) is 2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,9-diaza-7-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-2,7,9,11,13,15-hexaene-4,6,17-trione.
What is the SMILES notation for 2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,9-diaza-7-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-2,7,9,11,13,15-hexaene-4,6,17-trione?
The canonical SMILES for 2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,9-diaza-7-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-2,7,9,11,13,15-hexaene-4,6,17-trione is Cc1cc(C2=C3C(=O)N(C)C(=O)[N+](C)=C3N=C3c4ccccc4C(=O)C32)cc(C)c1O.
What is the InChIKey of 2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,9-diaza-7-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-2,7,9,11,13,15-hexaene-4,6,17-trione?
The InChIKey is XQBBLQQXEPKTLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19N3O4/c1-11-9-13(10-12(2)20(11)28)16-17-19(14-7-5-6-8-15(14)21(17)29)25-22-18(16)23(30)27(4)24(31)26(22)3/h5-10,17H,1-4H3/p+1.
What are the key properties of 2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,9-diaza-7-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-2,7,9,11,13,15-hexaene-4,6,17-trione?
2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,9-diaza-7-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-2,7,9,11,13,15-hexaene-4,6,17-trione has a molecular weight of 414.44 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,9-diaza-7-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-2,7,9,11,13,15-hexaene-4,6,17-trione is sourced from PubChem (CID 137257474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).