dimethyl 8,10-bis(4-bromophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate

C24H22Br2N4O4 — CID 15636599

IUPACdimethyl 8,10-bis(4-bromophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C23CCCCC2([N-][N+](c2ccc(Br)cc2)=N3)N1c1ccc(Br)cc1
InChIInChI=1S/C24H22Br2N4O4/c1-33-21(31)19-20(22(32)34-2)29(17-9-5-15(25)6-10-17)24-14-4-3-13-23(19,24)27-30(28-24)18-11-7-16(26)8-12-18/h5-12H,3-4,13-14H2,1-2H3
InChIKeyNPKWSNQFLUACLL-UHFFFAOYSA-N
MW590.27 g/mol
LogP5.74
Rot. Bonds4

About dimethyl 8,10-bis(4-bromophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate

dimethyl 8,10-bis(4-bromophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate (PubChem CID 15636599) has the molecular formula C24H22Br2N4O4 and a molecular weight of 590.27 g/mol. Its IUPAC name is dimethyl 8,10-bis(4-bromophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8,10-bis(4-bromophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate
PubChem CID15636599
Molecular FormulaC24H22Br2N4O4
Molecular Weight590.27 g/mol
Exact Mass588.00
IUPAC Namedimethyl 8,10-bis(4-bromophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C23CCCCC2([N-][N+](c2ccc(Br)cc2)=N3)N1c1ccc(Br)cc1
InChIInChI=1S/C24H22Br2N4O4/c1-33-21(31)19-20(22(32)34-2)29(17-9-5-15(25)6-10-17)24-14-4-3-13-23(19,24)27-30(28-24)18-11-7-16(26)8-12-18/h5-12H,3-4,13-14H2,1-2H3
InChIKeyNPKWSNQFLUACLL-UHFFFAOYSA-N
XLogP5.74
TPSA85.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.27
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 8,10-bis(4-bromophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,5S)-1,3,5,6-tetraphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate
CID 11027831
dimethyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate
CID 134869962
Dimethyl 8,10-bis(4-nitrophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate
CID 15636601
Dimethyl 8,10-bis(4-methylphenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate
CID 21784343
Dimethyl 8,10-diphenyl-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate
CID 21784344
dimethyl (3aS,6aS)-2,4-bis(4-bromophenyl)-3a,6a-diphenyl-1H-pyrrolo[2,3-d]triazol-2-ium-5,6-dicarboxylate
CID 101628863
methyl (1S,5S)-3,6-bis(4-bromophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
CID 177417556

Frequently Asked Questions

What is the IUPAC name of dimethyl 8,10-bis(4-bromophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate?
The IUPAC name of dimethyl 8,10-bis(4-bromophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate (CID 15636599) is dimethyl 8,10-bis(4-bromophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate.
What is the SMILES notation for dimethyl 8,10-bis(4-bromophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate?
The canonical SMILES for dimethyl 8,10-bis(4-bromophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate is COC(=O)C1=C(C(=O)OC)C23CCCCC2([N-][N+](c2ccc(Br)cc2)=N3)N1c1ccc(Br)cc1.
What is the InChIKey of dimethyl 8,10-bis(4-bromophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate?
The InChIKey is NPKWSNQFLUACLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2N4O4/c1-33-21(31)19-20(22(32)34-2)29(17-9-5-15(25)6-10-17)24-14-4-3-13-23(19,24)27-30(28-24)18-11-7-16(26)8-12-18/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of dimethyl 8,10-bis(4-bromophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate?
dimethyl 8,10-bis(4-bromophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate has a molecular weight of 590.27 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8,10-bis(4-bromophenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate is sourced from PubChem (CID 15636599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).