| CAS Number | 306288-04-0 |
| Catalog Number | AG00BF29(AGN-PC-0WQZ37) |
| Chemical Name | AVE 0991 Sodium |
| IUPAC Name | sodium;ethylcarbamoyl-[3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylazanide |
| InChI | InChI=1S/C29H32N4O5S2.Na/c1-5-30-29(35)32-40(36,37)28-24(16-23(39-28)15-19(2)3)21-13-11-20(12-14-21)17-33-25(18-34)27(38-4)31-26(33)22-9-7-6-8-10-22;/h6-14,16,18-19H,5,15,17H2,1-4H3,(H2,30,32,35);/q;+1/p-1 |
| InChI Key | GABSTAFOMFJFOI-UHFFFAOYSA-M |
| MDL Number | MFCD28167715 |
| Molecular Formula | C29H31N4NaO5S2 |
| Molecular Weight | 602.7 |
| SMILES | C1(S([N-]C(NCC)=O)(=O)=O)SC(CC(C)C)=CC=1C1=CC=C(CN2C(C3=CC=CC=C3)=NC(OC)=C2C=O)C=C1.[Na+] |
| Synonyms | AVE 0991 (sodium salt),
AVE 0991 sodium salt,
306288-04-0,
AVE 0991 Sodium,
AVE0991 sodium salt,
C29H31N4NaO5S2,
BCP11068,
3195AH,
HY-15778A,
CS-1753,
2-Thiophenesulfonamide, N-[(ethylamino)carbonyl]-3-[4-[(5-formyl-4-methoxy-2-phenyl-1H-imidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)-, sodium salt (1:1),
|
| Complexity | 938 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 602.163g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 602.7g/mol |
| Monoisotopic Mass | 602.163g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 145A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number