| CAS Number | 64047-58-1 |
| Catalog Number | AG0035WF(AGN-PC-0TB53N) |
| Chemical Name | 1-methyl-2-[3-(trimethylazaniumyl)propyl]isoquinolin-2-ium dibromide |
| IUPAC Name | trimethyl-[3-(1-methylisoquinolin-2-ium-2-yl)propyl]azanium;dibromide |
| InChI | InChI=1S/C16H24N2.2BrH/c1-14-16-9-6-5-8-15(16)10-12-17(14)11-7-13-18(2,3)4;;/h5-6,8-10,12H,7,11,13H2,1-4H3;2*1H/q+2;;/p-2 |
| InChI Key | KXQOFXMOHFZTQD-UHFFFAOYSA-L |
| MDL Number | MFCD01717059 |
| Molecular Formula | C16H24Br2N2 |
| Molecular Weight | 404.1832 |
| SMILES | CC1=[N+](CCC[N+](C)(C)C)C=CC2=C1C=CC=C2.[Br-].[Br-] |
| Synonyms | 64047-58-1,
IN 278,
trimethyl-[3-(1-methylisoquinolin-2-ium-2-yl)propyl]azanium dibromide,
1-Methyl-2-(3-(trimethylammonio)propyl)isoquinolin-2-ium bromide,
Ammonium, (3-(1-methylisoquinolinio)propyl)trimethyl-, dibromide,
ISOQUINOLINIUM, 1-METHYL-2-(3-(TRIMETHYLAMMONIO)PROPYL)-, DIBROMIDE,
AC1L2GL5,
KS-000000IO,
MFCD01717059,
AKOS030228558,
LS-86115,
C16H24N2.2Br,
C16-H24-N2.2Br,
CID46715,
Isoquinolinium, 1-methyl-2-[3-(trimethylammonio)propyl]-, dibromide,
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| Complexity | 256 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 404.029g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 404.19g/mol |
| Monoisotopic Mass | 402.031g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 3.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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