dimethyl 11,13-dimethyl-8-thia-4,5,10-triaza-1-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,5-dicarboxylate bromide

C14H17BrN4O4S — CID 52997881

IUPACdimethyl 11,13-dimethyl-8-thia-4,5,10-triaza-1-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,5-dicarboxylate bromide
SMILESCOC(=O)N1Cc2sc3nc(C)cc(C)[n+]3c2CN1C(=O)OC.[Br-]
InChIInChI=1S/C14H17N4O4S.BrH/c1-8-5-9(2)18-10-6-16(13(19)21-3)17(14(20)22-4)7-11(10)23-12(18)15-8;/h5H,6-7H2,1-4H3;1H/q+1;/p-1
InChIKeyWUEBYFUTBFXQIO-UHFFFAOYSA-M
MW417.29 g/mol
LogP-1.43
Rot. Bonds

About dimethyl 11,13-dimethyl-8-thia-4,5,10-triaza-1-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,5-dicarboxylate bromide

dimethyl 11,13-dimethyl-8-thia-4,5,10-triaza-1-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,5-dicarboxylate bromide (PubChem CID 52997881) has the molecular formula C14H17BrN4O4S and a molecular weight of 417.29 g/mol. Its IUPAC name is dimethyl 11,13-dimethyl-8-thia-4,5,10-triaza-1-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,5-dicarboxylate bromide.

Molecular Properties

Compound Namedimethyl 11,13-dimethyl-8-thia-4,5,10-triaza-1-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,5-dicarboxylate bromide
PubChem CID52997881
Molecular FormulaC14H17BrN4O4S
Molecular Weight417.29 g/mol
Exact Mass416.02
IUPAC Namedimethyl 11,13-dimethyl-8-thia-4,5,10-triaza-1-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,5-dicarboxylate bromide
SMILESCOC(=O)N1Cc2sc3nc(C)cc(C)[n+]3c2CN1C(=O)OC.[Br-]
InChIInChI=1S/C14H17N4O4S.BrH/c1-8-5-9(2)18-10-6-16(13(19)21-3)17(14(20)22-4)7-11(10)23-12(18)15-8;/h5H,6-7H2,1-4H3;1H/q+1;/p-1
InChIKeyWUEBYFUTBFXQIO-UHFFFAOYSA-M
XLogP-1.43
TPSA76.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 11,13-dimethyl-8-thia-4,5,10-triaza-1-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,5-dicarboxylate bromide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 11,13-dimethyl-8-thia-4,5,10-triaza-1-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,5-dicarboxylate bromide?
The IUPAC name of dimethyl 11,13-dimethyl-8-thia-4,5,10-triaza-1-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,5-dicarboxylate bromide (CID 52997881) is dimethyl 11,13-dimethyl-8-thia-4,5,10-triaza-1-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,5-dicarboxylate bromide.
What is the SMILES notation for dimethyl 11,13-dimethyl-8-thia-4,5,10-triaza-1-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,5-dicarboxylate bromide?
The canonical SMILES for dimethyl 11,13-dimethyl-8-thia-4,5,10-triaza-1-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,5-dicarboxylate bromide is COC(=O)N1Cc2sc3nc(C)cc(C)[n+]3c2CN1C(=O)OC.[Br-].
What is the InChIKey of dimethyl 11,13-dimethyl-8-thia-4,5,10-triaza-1-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,5-dicarboxylate bromide?
The InChIKey is WUEBYFUTBFXQIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17N4O4S.BrH/c1-8-5-9(2)18-10-6-16(13(19)21-3)17(14(20)22-4)7-11(10)23-12(18)15-8;/h5H,6-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dimethyl 11,13-dimethyl-8-thia-4,5,10-triaza-1-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,5-dicarboxylate bromide?
dimethyl 11,13-dimethyl-8-thia-4,5,10-triaza-1-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,5-dicarboxylate bromide has a molecular weight of 417.29 g/mol, XLogP of -1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 11,13-dimethyl-8-thia-4,5,10-triaza-1-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,5-dicarboxylate bromide is sourced from PubChem (CID 52997881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).