| CAS Number | 1390654-28-0 |
| Catalog Number | AG01EO3V(AGN-PC-3H4663) |
| Chemical Name | KRN2 (bromide) |
| IUPAC Name | 21-[(2-fluorophenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;bromide |
| InChI | InChI=1S/C27H23FNO4.BrH/c1-30-23-8-7-18-20(11-17-5-3-4-6-22(17)28)26-19-13-25-24(32-15-33-25)12-16(19)9-10-29(26)14-21(18)27(23)31-2;/h3-8,12-14H,9-11,15H2,1-2H3;1H/q+1;/p-1 |
| InChI Key | UMRLOOJWWLJVCD-UHFFFAOYSA-M |
| MDL Number | MFCD31715445 |
| Molecular Formula | C27H23BrFNO4 |
| Molecular Weight | 524.3782 |
| SMILES | C12=CC3=C(C=C1CC[N+]1=C2C(CC2=CC=CC=C2F)=C2C=CC(OC)=C(OC)C2=C1)OCO3.[Br-] |
| Synonyms | KRN2 bromide,
KRN2 (bromide),
1390654-28-0,
SCHEMBL18037457,
UMRLOOJWWLJVCD-UHFFFAOYSA-M,
HY-112125A,
CS-0062721,
(2-fluorophenyl)methyl-dimethoxy-[?] bromide,
13-(2-fluorobenzyl)-9,10-dimethoxy-5H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinoline-7-iumbromide,
|
| Complexity | 681 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 523.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 524.386g/mol |
| Monoisotopic Mass | 523.079g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 40.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number