dimethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate

C34H30N4O6 — CID 134869979

IUPACdimethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(c3ccccc3)N=[N+](c3ccc(OC)cc3)[N-][C@]2(c2ccccc2)N1c1ccc(OC)cc1
InChIInChI=1S/C34H30N4O6/c1-41-27-19-15-25(16-20-27)37-30(32(40)44-4)29(31(39)43-3)33(23-11-7-5-8-12-23)34(37,24-13-9-6-10-14-24)36-38(35-33)26-17-21-28(42-2)22-18-26/h5-22H,1-4H3/t33-,34+/m0/s1
InChIKeyJEKUSTYNTZHWJS-SZAHLOSFSA-N
MW590.64 g/mol
LogP5.97
Rot. Bonds8

About dimethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate

dimethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate (PubChem CID 134869979) has the molecular formula C34H30N4O6 and a molecular weight of 590.64 g/mol. Its IUPAC name is dimethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate
PubChem CID134869979
Molecular FormulaC34H30N4O6
Molecular Weight590.64 g/mol
Exact Mass590.22
IUPAC Namedimethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(c3ccccc3)N=[N+](c3ccc(OC)cc3)[N-][C@]2(c2ccccc2)N1c1ccc(OC)cc1
InChIInChI=1S/C34H30N4O6/c1-41-27-19-15-25(16-20-27)37-30(32(40)44-4)29(31(39)43-3)33(23-11-7-5-8-12-23)34(37,24-13-9-6-10-14-24)36-38(35-33)26-17-21-28(42-2)22-18-26/h5-22H,1-4H3/t33-,34+/m0/s1
InChIKeyJEKUSTYNTZHWJS-SZAHLOSFSA-N
XLogP5.97
TPSA103.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-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-methylphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate
CID 134869978
Methyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate
CID 11270306
methyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
CID 11843464
Dimethyl 8,10-bis(4-methoxyphenyl)-7,10-diaza-8-azonia-9-azanidatricyclo[4.3.3.01,6]dodeca-7,11-diene-11,12-dicarboxylate
CID 21784342
dimethyl (6E)-6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-8,9-dicarboxylate
CID 44551633
Dimethyl 6-(1-methoxy-1-oxopropan-2-ylidene)-7-(4-methoxyphenyl)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-8,9-dicarboxylate
CID 51346507
tetramethyl 2,3-bis(4-methoxy-N-methylanilino)-1-methyl-8a-phenylimidazo[1,2-a]pyridine-5,6,7,8-tetracarboxylate
CID 100987240
ethyl (3aS,6R,6aR)-2,4-bis(4-methoxyphenyl)-3a,6a-diphenyl-5,6-dihydro-1H-pyrrolo[2,3-d]triazol-2-ium-6-carboxylate
CID 101628854
dimethyl (3aS,6aS)-3a,6a-bis(4-methoxyphenyl)-2,4-diphenyl-1H-pyrrolo[2,3-d]triazol-2-ium-5,6-dicarboxylate
CID 101628858
dimethyl (3aS,6aS)-2,4-bis(4-methoxyphenyl)-3a,6a-diphenyl-1H-pyrrolo[2,3-d]triazol-2-ium-5,6-dicarboxylate
CID 101628862
dimethyl (3aS,5R,6R,6aR)-4,6a-bis(4-methoxyphenyl)-2,3a-diphenyl-5,6-dihydro-1H-pyrrolo[2,3-d]triazol-2-ium-5,6-dicarboxylate
CID 101628866

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate?
The IUPAC name of dimethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate (CID 134869979) is dimethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate?
The canonical SMILES for dimethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2(c3ccccc3)N=[N+](c3ccc(OC)cc3)[N-][C@]2(c2ccccc2)N1c1ccc(OC)cc1.
What is the InChIKey of dimethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate?
The InChIKey is JEKUSTYNTZHWJS-SZAHLOSFSA-N. The full InChI is InChI=1S/C34H30N4O6/c1-41-27-19-15-25(16-20-27)37-30(32(40)44-4)29(31(39)43-3)33(23-11-7-5-8-12-23)34(37,24-13-9-6-10-14-24)36-38(35-33)26-17-21-28(42-2)22-18-26/h5-22H,1-4H3/t33-,34+/m0/s1.
What are the key properties of dimethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate?
dimethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate has a molecular weight of 590.64 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5S)-3,6-bis(4-methoxyphenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate is sourced from PubChem (CID 134869979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).