| CAS Number | 911378-38-6 |
| Catalog Number | AG01EPAJ(AGN-PC-3H46MM) |
| Chemical Name | RBI 257 (maleate) |
| IUPAC Name | (Z)-but-2-enedioic acid;N-[1-[(4-iodophenyl)methyl]piperidin-4-yl]-N-methyl-3-propan-2-yloxypyridin-2-amine |
| InChI | InChI=1S/C21H28IN3O.C4H4O4/c1-16(2)26-20-5-4-12-23-21(20)24(3)19-10-13-25(14-11-19)15-17-6-8-18(22)9-7-17;5-3(6)1-2-4(7)8/h4-9,12,16,19H,10-11,13-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1- |
| InChI Key | NIRRRTUKUHIOTQ-BTJKTKAUSA-N |
| MDL Number | MFCD01321055 |
| Molecular Formula | C25H32IN3O5 |
| Molecular Weight | 581.4431 |
| SMILES | IC1=CC=C(CN2CCC(N(C)C3=NC=CC=C3OC(C)C)CC2)C=C1.OC(/C=CC(O)=O)=O |
| Synonyms | 911378-38-6,
N-[1-[(4-iodophenyl)methyl]-4-piperidinyl]-N-methyl-3-(1-methylethoxy)-2-pyridinamine(2Z)-2-butenedioate,
|
| Complexity | 525 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 581.13867g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 581.4g/mol |
| Monoisotopic Mass | 581.13867g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 103Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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