| CAS Number | 646995-35-9 |
| Catalog Number | AG00EM0A(AGN-PC-0TDK64) |
| Chemical Name | BAY 58-2667 hydrochloride |
| IUPAC Name | 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride |
| InChI | InChI=1S/C36H39NO5.ClH/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28;/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41);1H |
| InChI Key | LLHMBJOVHATVSP-UHFFFAOYSA-N |
| MDL Number | MFCD28127267 |
| Molecular Formula | C36H40ClNO5 |
| Molecular Weight | 602.1595 |
| SMILES | OC(C(C=C1)=CC=C1CN(CCCCC(O)=O)CCC(C=CC=C2)=C2OCC(C=C3)=CC=C3CCC4=CC=CC=C4)=O.Cl |
| Synonyms | Cinaciguat hydrochloride,
646995-35-9,
BAY 58-2667 hydrochloride,
Cinaciguat (hydrochloride),
SCHEMBL2987188,
BAY 58-2667 . hydrochloride,
HY-14181A,
AKOS030210986,
CS-6013,
Cinaciguat hydrochloride, >=98% (HPLC),
4-(((4-carboxybutyl)(2-(4-phenethylbenzyloxy)phenethyl)amino)methyl)benzoic acid hydrochloride,
4-[[(4-Carboxybutyl)[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid hydrochloride,
LLHMBJOVHATVSP-UHFFFAOYSA-N,
CID10031513,
CID 10031513,
329773-35-5,
|
| Complexity | 767 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 601.26g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 602.168g/mol |
| Monoisotopic Mass | 601.26g/mol |
| Rotatable Bond Count | 17 |
| Topological Polar Surface Area | 87.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number