| CAS Number | 1345964-89-7 |
| Catalog Number | AG01ENMI(AGN-PC-3H45PM) |
| Chemical Name | 1-Cinnamyl-3-(diphenylphosphorothioyl)-2-methylimidazo[1,2-a]pyridin-1-ium bromide |
| IUPAC Name | [2-methyl-1-[(E)-3-phenylprop-2-enyl]imidazo[1,2-a]pyridin-4-ium-3-yl]-diphenyl-sulfanylidene-λ5-phosphane;bromide |
| InChI | InChI=1S/C29H26N2PS.BrH/c1-24-29(32(33,26-17-7-3-8-18-26)27-19-9-4-10-20-27)31-22-12-11-21-28(31)30(24)23-13-16-25-14-5-2-6-15-25;/h2-22H,23H2,1H3;1H/q+1;/p-1/b16-13+; |
| InChI Key | CJAQCMBWGUOBIX-ZUQRMPMESA-M |
| MDL Number | MFCD28133402 |
| Molecular Formula | C29H26BrN2PS |
| Molecular Weight | 545.4729 |
| SMILES | [Br-].C(C=CC1=CC=CC=C1)[N+]=1C(=C(N2C1C=CC=C2)P(=S)(C2=CC=CC=C2)C2=CC=CC=C2)C |
| Synonyms | ML 154,
1345964-89-7,
NCGC 84,
MLS002703109,
CHEMBL1474387,
NCGC 00185684,
SMR001566914,
ML154,
AKOS024458524,
NCGC00185684-01,
1-cinnamyl-3-(diphenylphosphorothioyl)-2-methyl-1H-imidazo[1,2-a]pyridin-4-ium bromide,
1346105-73-4,
3-(Diphenylphosphinothioyl)-2-methyl-1-[(2E)-3-phenyl-2-propen-1-yl]imidazo[1,2-a]pyridinium bromide,
3-(Diphenylphosphinothioyl)-2-methyl-1-[(2E)-3-phenyl-2-propen-1-yl]imidazo[1,2-a]pyridiniumbromide,
CJAQCMBWGUOBIX-ZUQRMPMESA-M,
|
| Complexity | 668 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 544.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 545.479g/mol |
| Monoisotopic Mass | 544.074g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 41.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number