11-methyl-4,11-diphenyl-4-aza-11-azoniatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

C22H19N2O3+ — CID 3752453

IUPAC11-methyl-4,11-diphenyl-4-aza-11-azoniatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESC[N+]1(c2ccccc2)C2C=CC(=O)C1C1C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C22H19N2O3/c1-24(15-10-6-3-7-11-15)16-12-13-17(25)20(24)19-18(16)21(26)23(22(19)27)14-8-4-2-5-9-14/h2-13,16,18-20H,1H3/q+1
InChIKeyXSNPQKRBDVDORE-UHFFFAOYSA-N
MW359.40 g/mol
LogP2.32
Rot. Bonds2

About 11-methyl-4,11-diphenyl-4-aza-11-azoniatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

11-methyl-4,11-diphenyl-4-aza-11-azoniatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (PubChem CID 3752453) has the molecular formula C22H19N2O3+ and a molecular weight of 359.40 g/mol. Its IUPAC name is 11-methyl-4,11-diphenyl-4-aza-11-azoniatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.

Molecular Properties

Compound Name11-methyl-4,11-diphenyl-4-aza-11-azoniatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
PubChem CID3752453
Molecular FormulaC22H19N2O3+
Molecular Weight359.40 g/mol
Exact Mass359.14
IUPAC Name11-methyl-4,11-diphenyl-4-aza-11-azoniatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESC[N+]1(c2ccccc2)C2C=CC(=O)C1C1C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C22H19N2O3/c1-24(15-10-6-3-7-11-15)16-12-13-17(25)20(24)19-18(16)21(26)23(22(19)27)14-8-4-2-5-9-14/h2-13,16,18-20H,1H3/q+1
InChIKeyXSNPQKRBDVDORE-UHFFFAOYSA-N
XLogP2.32
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 11-methyl-4,11-diphenyl-4-aza-11-azoniatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione with MolForge

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Related Compounds

4-phenyl-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 162787664
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
3,9-dimethyl-6-phenyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),12-diene-5,7-dione
CID 90482786
3,4-diethyl-1-phenylpyrrolidine-2,5-dione
CID 20609571
methyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate
CID 142743519
2-methyl-1,3,5-triphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 15019688
(1S,7R)-4-phenylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11630349
(1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione
CID 98518522
(1R,2S,6R,7R,8S,10S)-4-phenyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119781
(3aS,4R,7S,7aS)-7-methyl-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903873
1-ethyl-3,5-dimethylbenzene;(1S,2R,6S,7S)-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 158292076
(1R,2R,6S,7S)-8-methyl-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 11885679

Frequently Asked Questions

What is the IUPAC name of 11-methyl-4,11-diphenyl-4-aza-11-azoniatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The IUPAC name of 11-methyl-4,11-diphenyl-4-aza-11-azoniatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (CID 3752453) is 11-methyl-4,11-diphenyl-4-aza-11-azoniatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.
What is the SMILES notation for 11-methyl-4,11-diphenyl-4-aza-11-azoniatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The canonical SMILES for 11-methyl-4,11-diphenyl-4-aza-11-azoniatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is C[N+]1(c2ccccc2)C2C=CC(=O)C1C1C(=O)N(c3ccccc3)C(=O)C12.
What is the InChIKey of 11-methyl-4,11-diphenyl-4-aza-11-azoniatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The InChIKey is XSNPQKRBDVDORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O3/c1-24(15-10-6-3-7-11-15)16-12-13-17(25)20(24)19-18(16)21(26)23(22(19)27)14-8-4-2-5-9-14/h2-13,16,18-20H,1H3/q+1.
What are the key properties of 11-methyl-4,11-diphenyl-4-aza-11-azoniatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
11-methyl-4,11-diphenyl-4-aza-11-azoniatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione has a molecular weight of 359.40 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-4,11-diphenyl-4-aza-11-azoniatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is sourced from PubChem (CID 3752453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).