| CAS Number | 1315380-70-1 |
| Catalog Number | AG00A0NP(AGN-PC-0WAKSH) |
| Chemical Name | VU 591 hydrochloride |
| IUPAC Name | 6-nitro-2-[(6-nitro-1H-benzimidazol-2-yl)methoxymethyl]-1H-benzimidazole;hydrochloride |
| InChI | InChI=1S/C16H12N6O5.ClH/c23-21(24)9-1-3-11-13(5-9)19-15(17-11)7-27-8-16-18-12-4-2-10(22(25)26)6-14(12)20-16;/h1-6H,7-8H2,(H,17,19)(H,18,20);1H |
| InChI Key | PXLOUHLPDHEXCC-UHFFFAOYSA-N |
| MDL Number | MFCD19690949 |
| Molecular Formula | C16H13ClN6O5 |
| Molecular Weight | 404.7646 |
| SMILES | O(CC1NC2=CC([N+]([O-])=O)=CC=C2N=1)CC1NC2=CC([N+]([O-])=O)=CC=C2N=1.[H]Cl |
| Synonyms | VU 591 hydrochloride,
1315380-70-1,
AKOS024458028,
API0010304,
6-Nitro-2-[(6-nitro-1H-benzimidazol-2-yl)methoxymethyl]-1H-benzimidazole hydrochloride,
|
| Complexity | 521 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 404.064g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 404.767g/mol |
| Monoisotopic Mass | 404.064g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 158A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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