Benzoic acid, 3,4,5-trimethoxy-, 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-1-benzopyran-3-yl)-1-((4-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-1-piperazinyl)methyl)ethyl ester, dihydrochloride
Basic information
- CAS
26180-71-2- Standard SMILES
COc1cc(C(=O)OC(Cc2c(C)c3ccc(OC)c(OC)c3oc2=O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc(OC)c1OC.Cl.Cl- InChIKey
XIMSCLVNIJIHLW-UHFFFAOYSA-N- Molecular formula
- C39H49Cl2N3O10
- Average molar mass
- 790.7 g/mol
- Monoisotopic mass
- 789.2795002
Names & identifiers
- Preferred name
- Benzoic acid, 3,4,5-trimethoxy-, 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-1-benzopyran-3-yl)-1-((4-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-1-piperazinyl)methyl)ethyl ester, dihydrochloride
- IUPAC
- [1-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate;dihydrochloride
Names & synonyms
26180-71-2Benzoic acid, 3,4,5-trimethoxy-, 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-1-benzopyran-3-yl)-1-((4-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-1-piperazinyl)methyl)ethyl ester, dihydrochlorideRefChem:327001DTXSID10949057(4-{3-(7,8-Dimethoxy-4-methyl-2-oxo-2H-1-benzopyran-3-yl)-2-[(3,4,5-trimethoxybenzoyl)oxy]propyl}piperazin-1-yl)-N-(2,6-dimethylphenyl)ethanimidic acid--hydrogen chloride (1/2)2-(4-{3-(7,8-Dimethoxy-4-methyl-2-oxo-2H-1-benzopyran-3-yl)-2-[(3,4,5-trimethoxybenzoyl)oxy]propyl}piperazin-1-yl)-N-(2,6-dimethylphenyl)ethanimidic acid--hydrogen chloride (1/2)
Database identifiers
- CAS
26180-71-2- PubChem CID
- 213337
- DTXSID
DTXSID10949057
Properties
Computed structural properties
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 15
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,220
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