2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione

C24H22N3O4+ — CID 78577546

IUPAC2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
SMILESCCOc1ccc(C2c3c(n(C)c(=O)n(C)c3=O)[NH+]=C3c4ccccc4C(=O)C32)cc1
InChIInChI=1S/C24H21N3O4/c1-4-31-14-11-9-13(10-12-14)17-18-20(15-7-5-6-8-16(15)21(18)28)25-22-19(17)23(29)27(3)24(30)26(22)2/h5-12,17-18H,4H2,1-3H3/p+1
InChIKeyILMNYYUTPUOERC-UHFFFAOYSA-O
MW416.46 g/mol
LogP0.64
Rot. Bonds3

About 2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione

2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione (PubChem CID 78577546) has the molecular formula C24H22N3O4+ and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
PubChem CID78577546
Molecular FormulaC24H22N3O4+
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
SMILESCCOc1ccc(C2c3c(n(C)c(=O)n(C)c3=O)[NH+]=C3c4ccccc4C(=O)C32)cc1
InChIInChI=1S/C24H21N3O4/c1-4-31-14-11-9-13(10-12-14)17-18-20(15-7-5-6-8-16(15)21(18)28)25-22-19(17)23(29)27(3)24(30)26(22)2/h5-12,17-18H,4H2,1-3H3/p+1
InChIKeyILMNYYUTPUOERC-UHFFFAOYSA-O
XLogP0.64
TPSA84.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione with MolForge

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Related Compounds

2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 78577604
5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 23797930
2-(4-ethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 3786112
2-(4-ethoxyphenyl)indene-1,3-dione
CID 622331
(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
(1S,2R)-2-(4-iodophenyl)-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 996080
2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-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 78577751
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-ethoxyphenoxy)acetate
CID 7606197
(2R)-5,7-dimethyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1286461
(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
CID 1098929
3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 106694973
(2S)-2-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1129347

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
The IUPAC name of 2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione (CID 78577546) is 2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
The canonical SMILES for 2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione is CCOc1ccc(C2c3c(n(C)c(=O)n(C)c3=O)[NH+]=C3c4ccccc4C(=O)C32)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
The InChIKey is ILMNYYUTPUOERC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H21N3O4/c1-4-31-14-11-9-13(10-12-14)17-18-20(15-7-5-6-8-16(15)21(18)28)25-22-19(17)23(29)27(3)24(30)26(22)2/h5-12,17-18H,4H2,1-3H3/p+1.
What are the key properties of 2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione has a molecular weight of 416.46 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione is sourced from PubChem (CID 78577546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).