| CAS Number | 112251-56-6 |
| Catalog Number | AG008T1I(AGN-PC-0P36NP) |
| Chemical Name | N-[2-[5-(DIMETHYLAMINOMETHYL)-2-FURFURYLTHIO]ETHYL]-2-NITRO-ACETAMIDE SODIUM SALT |
| IUPAC Name | sodium;(Z)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate |
| InChI | InChI=1S/C12H19N3O4S.Na/c1-14(2)7-10-3-4-11(19-10)9-20-6-5-13-12(16)8-15(17)18;/h3-4,8,13,16H,5-7,9H2,1-2H3;/q;+1/p-1/b12-8-; |
| InChI Key | YWETXBRGXAEYGG-JCTPKUEWSA-M |
| MDL Number | MFCD08275602 |
| Molecular Formula | C12H18N3NaO4S |
| Molecular Weight | 323.3438 |
| SMILES | [Na+].CN(C)Cc1oc(CSCCNC(=C[N+](=O)[O-])[O-])cc1 |
| Synonyms | Demethylamino Ranitidine Acetamide Sodium,
112251-56-6,
DTXSID50551855,
J-002735,
N-[2-[[[5-[(Dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-2-nitroacetamide Ion(1-) Sodium,
Sodium (Z)-1-({2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}amino)-2-nitroethen-1-olate,
|
| Complexity | 333 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 323.092g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 323.343g/mol |
| Monoisotopic Mass | 323.092g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 123A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number