Basic information
- CAS
117038-70-7- Standard SMILES
COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1-n1nc(C(=O)Nc2ccccc2)n[n+]1-c1cc(S(=O)(=O)O)c([N+](=O)[O-])cc1OC- InChIKey
CFBVWCHTNQHZLT-UHFFFAOYSA-O- Molecular formula
- C22H18N7O13S2+
- Average molar mass
- 652.6 g/mol
- Monoisotopic mass
- 652.040401
Names & identifiers
- Preferred name
- 2,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-(phenylcarbamoyl)-2h-tetrazol-3-ium
- IUPAC
- 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitrobenzenesulfonic acid
Names & synonyms
NSC6015192,3-Bis(2-methoxy-4-nitro-5-sulfophenyl)-5-[(phenylamino)carbonyl]-2H-tetrazolium inner salt4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfo-phenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitro-benzenesulfonic acidSCHEMBL569061SCHEMBL30935760DTXSID001516872,3-bis(2-methoxy-4-nitro-5-sulfophenyl)-5-(phenylcarbamoyl)-2h-tetrazol-3-iumNCI60_0045314-Methoxy-5-[2-(6-methoxy-4-nitro-3-sulfophenyl)-5-(N-phenylcarbamoyl)(1,2,3,4-tetraazol-3-yl)]-2-nitrobenzenesulfonic acidBenzenesulfonic acid, 3,3'-[(phenylamino)carbonyl]-3,4-tetra- zolium]bis(4-methoxy-6-nitro)
Database identifiers
- CAS
117038-70-7- PubChem CID
- 5705
- DTXSID
DTXSID00151687
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 299 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 8
- Heavy atoms
- 44
- Formal charge
- 1
- Complexity
- 1,190
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…