| CAS Number | 217461-40-0 |
| Catalog Number | AG00C4HW |
| Chemical Name | (+/-)-J 113397 |
| IUPAC Name | 1-[(3S,4S)-1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one;1-[(3R,4R)-1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one |
| InChI | InChI=1S/2C24H37N3O2/c2*1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h2*8-9,12-13,19-21,28H,2-7,10-11,14-18H2,1H3/t2*20-,21+/m10/s1 |
| InChI Key | NLSVMRCGZVSAFK-SDNSQTLOSA-N |
| MDL Number | MFCD09971098 |
| Molecular Formula | C24H37N3O2 |
| Molecular Weight | 399.5695 |
| SMILES | O=C1N(C2=CC=CC=C2N1[C@@]1([H])CCN(C[C@@H]1CO)CC1CCCCCCC1)CC |
| Synonyms | (+/-)-J 113397,
217461-40-0,
AKOS024457186,
(+/-)-1-[(3R*,4R*)-1-(CYCLOOCTYLMETHYL)-3-(HYDROXYMETHYL)-4-PIPERIDINYL]-3-ETHYL-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-ONE,
|
| Complexity | 534 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 798.577155g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 58 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 799.1g/mol |
| Monoisotopic Mass | 798.577155g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 94Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number