Basic information
- CAS
77563-10-1- Standard SMILES
CCCCOc1nc2ccc(NC(C)CN3CCN(CCc4ccccc4)CC3)cc2s1.O=C(O)C(=O)O.O=C(O)C(=O)O- InChIKey
XKLOADGVLRULGI-UHFFFAOYSA-N- Molecular formula
- C30H40N4O9S
- Average molar mass
- 632.7 g/mol
- Monoisotopic mass
- 632.25160004
Names & identifiers
- Preferred name
- Benzothiazole, 2-butoxy-6-(1-methyl-2-(4-phenethyl-1-piperazinyl)ethyl)-amino-, oxalate, hydrate (1:2:1)
- IUPAC
- 2-butoxy-N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]-1,3-benzothiazol-6-amine;oxalic acid
Names & synonyms
77563-10-16-(1-Methyl-2-(4-phenethylpiperazino)ethyl)-amino-2-n-butoxy-benzothiazole oxalate hydrateBenzothiazole, 2-butoxy-6-(1-methyl-2-(4-phenethyl-1-piperazinyl)ethyl)-amino-, oxalate, hydrate (1:2:1)RefChem:328204DTXSID20998778Oxalic acid--2-butoxy-N-{1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl}-1,3-benzothiazol-6-amine (2/1)
Database identifiers
- CAS
77563-10-1- PubChem CID
- 53680
- DTXSID
DTXSID20998778
Properties
Computed structural properties
- Topological polar surface area
- 218 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 13
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 596
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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