| CAS Number | 672308-35-9 |
| Catalog Number | AG00IBOT(AGN-PC-0TNLK0) |
| Chemical Name | 1-(10-Carboxydecyl)-4-((3-methylbenzo[d]thiazol-2(3H)-ylidene)methyl)quinolin-1-ium bromide |
| IUPAC Name | 11-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid;bromide |
| InChI | InChI=1S/C29H34N2O2S.BrH/c1-30-26-16-11-12-17-27(26)34-28(30)22-23-19-21-31(25-15-10-9-14-24(23)25)20-13-7-5-3-2-4-6-8-18-29(32)33;/h9-12,14-17,19,21-22H,2-8,13,18,20H2,1H3;1H |
| InChI Key | HVIUKFSPRKFJIZ-UHFFFAOYSA-N |
| MDL Number | MFCD28991877 |
| Molecular Formula | C29H35BrN2O2S |
| Molecular Weight | 555.5694 |
| SMILES | Br.C[n+]1c(C=c2ccn(CCCCCCCCCCC([O-])=O)c3ccccc23)sc2ccccc12 |
| Synonyms | (E)-1-(10-Carboxydecyl)-4-((3-methylbenzo[d]thiazol-2(3H)-ylidene)methyl)quinolin-1-ium bromide,
672308-35-9,
1-(10-Carboxydecyl)-4-((3-methylbenzo[d]thiazol-2(3H)-ylidene)methyl)quinolin-1-ium bromide,
MFCD28991877,
|
| Complexity | 669 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 554.16g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 555.575g/mol |
| Monoisotopic Mass | 554.16g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 69.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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