| CAS Number | 121494-09-5 |
| Catalog Number | AG009CNS(AGN-PC-0PFNHN) |
| Chemical Name | TCV-309 (chloride) |
| IUPAC Name | 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate;chloride |
| InChI | InChI=1S/C30H33BrN4O4.ClH/c1-2-15-33-20-25(19-26(31)22-33)29(37)35(27-10-4-3-5-11-27)17-13-28(36)32-14-18-39-30(38)34-16-12-23-8-6-7-9-24(23)21-34;/h3-11,19-20,22H,2,12-18,21H2,1H3;1H |
| InChI Key | HBWMSZWQSYEBPL-UHFFFAOYSA-N |
| MDL Number | MFCD30343857 |
| Molecular Formula | C30H34BrClN4O4 |
| Molecular Weight | 629.9724 |
| SMILES | [Cl-].C1[N+](CCC)=CC(C(N(CCC(NCCOC(N2CCC3=C(C2)C=CC=C3)=O)=O)C2=CC=CC=C2)=O)=CC=1Br |
| Synonyms | TCV-309 (chloride),
TCV-309 chloride,
121494-09-5,
SCHEMBL9526790,
HY-19121A,
AKOS032945084,
CS-5739,
|
| Complexity | 808 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 628.145g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 629.98g/mol |
| Monoisotopic Mass | 628.145g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 82.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number