| CAS Number | 1296211-78-3 |
| Catalog Number | AG00IMHA(AGN-PC-0WQUMW) |
| Chemical Name | 4,4'-[1,2-Ethenediylbis(4,1-phenyleneiminocarbonyl)]bis(N-butyl-N,N-dimethylbenzenemethanaminium) Dichloride |
| IUPAC Name | butyl-[[4-[[4-[(E)-2-[4-[[4-[[butyl(dimethyl)azaniumyl]methyl]benzoyl]amino]phenyl]ethenyl]phenyl]carbamoyl]phenyl]methyl]-dimethylazanium;dichloride |
| InChI | InChI=1S/C42H52N4O2.2ClH/c1-7-9-29-45(3,4)31-35-13-21-37(22-14-35)41(47)43-39-25-17-33(18-26-39)11-12-34-19-27-40(28-20-34)44-42(48)38-23-15-36(16-24-38)32-46(5,6)30-10-8-2;;/h11-28H,7-10,29-32H2,1-6H3;2*1H/b12-11+;; |
| InChI Key | BIMYMMDLQUWTSZ-YHPRVSEPSA-N |
| MDL Number | MFCD29472530 |
| Molecular Formula | C42H54Cl2N4O2 |
| Molecular Weight | 717.8098 |
| SMILES | [Cl-].[Cl-].CCCC[N+](C)(C)CC1=CC=C(C=C1)C(=O)NC1=CC=C(C=CC2=CC=C(NC(=O)C3=CC=C(C[N+](C)(C)CCCC)C=C3)C=C2)C=C1 |
| Synonyms | 4,4'-[1,2-Ethenediylbis(4,1-phenyleneiminocarbonyl)]bis(N-butyl-N,N-dimethylbenzenemethanaminium) Dichloride,
1296211-78-3,
|
| Complexity | 898 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 716.362382g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 50 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 717.8g/mol |
| Monoisotopic Mass | 716.362382g/mol |
| Rotatable Bond Count | 16 |
| Topological Polar Surface Area | 58.2Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
Lot Number