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

C34H30N4O4 — CID 134869978

IUPACdimethyl (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
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(c3ccccc3)N=[N+](c3ccc(C)cc3)[N-][C@]2(c2ccccc2)N1c1ccc(C)cc1
InChIInChI=1S/C34H30N4O4/c1-23-15-19-27(20-16-23)37-30(32(40)42-4)29(31(39)41-3)33(25-11-7-5-8-12-25)34(37,26-13-9-6-10-14-26)36-38(35-33)28-21-17-24(2)18-22-28/h5-22H,1-4H3/t33-,34+/m0/s1
InChIKeyDDEABBMQKLOUQG-SZAHLOSFSA-N
MW558.64 g/mol
LogP6.57
Rot. Bonds6

About 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

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 (PubChem CID 134869978) has the molecular formula C34H30N4O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID134869978
Molecular FormulaC34H30N4O4
Molecular Weight558.64 g/mol
Exact Mass558.23
IUPAC Namedimethyl (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
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(c3ccccc3)N=[N+](c3ccc(C)cc3)[N-][C@]2(c2ccccc2)N1c1ccc(C)cc1
InChIInChI=1S/C34H30N4O4/c1-23-15-19-27(20-16-23)37-30(32(40)42-4)29(31(39)41-3)33(25-11-7-5-8-12-25)34(37,26-13-9-6-10-14-26)36-38(35-33)28-21-17-24(2)18-22-28/h5-22H,1-4H3/t33-,34+/m0/s1
InChIKeyDDEABBMQKLOUQG-SZAHLOSFSA-N
XLogP6.57
TPSA85.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 1-(4-methylphenyl)-4,6,6-triphenylpyridine-2,3-dicarboxylate
CID 102529388
dimethyl (1S,5S)-3,6-bis(4-nitrophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-7,8-dicarboxylate
CID 134869596
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 (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
methyl (1S,5S)-3,6-bis(4-nitrophenyl)-1,5-diphenyl-2,6-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,7-diene-8-carboxylate
CID 11843595
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)-3a,6a-bis(4-methylphenyl)-2,4-diphenyl-1H-pyrrolo[2,3-d]triazol-2-ium-5,6-dicarboxylate
CID 101628857
dimethyl (3aS,6aS)-3a,6a-bis(4-chlorophenyl)-2,4-diphenyl-1H-pyrrolo[2,3-d]triazol-2-ium-5,6-dicarboxylate
CID 101628859
dimethyl (3aS,6aS)-3a,6a-bis(4-nitrophenyl)-2,4-diphenyl-1H-pyrrolo[2,3-d]triazol-2-ium-5,6-dicarboxylate
CID 101628860
dimethyl (3aS,6aS)-2,4-bis(4-methylphenyl)-3a,6a-diphenyl-1H-pyrrolo[2,3-d]triazol-2-ium-5,6-dicarboxylate
CID 101628861

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C(=O)OC)[C@]2(c3ccccc3)N=[N+](c3ccc(C)cc3)[N-][C@]2(c2ccccc2)N1c1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is DDEABBMQKLOUQG-SZAHLOSFSA-N. The full InChI is InChI=1S/C34H30N4O4/c1-23-15-19-27(20-16-23)37-30(32(40)42-4)29(31(39)41-3)33(25-11-7-5-8-12-25)34(37,26-13-9-6-10-14-26)36-38(35-33)28-21-17-24(2)18-22-28/h5-22H,1-4H3/t33-,34+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 558.64 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134869978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).