Basic information
- CAS
62898-47-9- Standard SMILES
CCN(CC)CCNC(=O)C(C)C1(C)Oc2ccccc2O1.O=C(O)CC(O)(CC(=O)O)C(=O)O- InChIKey
RFLHZVXVFZKEJG-UHFFFAOYSA-N- Molecular formula
- C23H34N2O10
- Average molar mass
- 498.5 g/mol
- Monoisotopic mass
- 498.22134529
Names & identifiers
- Preferred name
- 1,3-Benzodioxole-2-acetamide, N-(2-diethylaminoethyl)-alpha,2-dimethyl-, citrate
- IUPAC
- N-[2-(diethylamino)ethyl]-2-(2-methyl-1,3-benzodioxol-2-yl)propanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
- English name
- N-(2-Diethylaminoethyl)-α,2-dimethyl-1,3-benzodioxole-2-acetamide
- Molecular formula
- C17H26N2O3
- Molecular weight
- 306.41
Names & synonyms
62898-47-91,3-Benzodioxole-2-acetamide, N-(2-diethylaminoethyl)-alpha,2-dimethyl-, citrateN-(2-Diethylaminoethyl)-alpha,2-dimethyl-1,3-benzodioxole-2-acetamide citrateRefChem:217901DTXSID209786712-Hydroxypropane-1,2,3-tricarboxylic acid--N-[2-(diethylamino)ethyl]-2-(2-methyl-2H-1,3-benzodioxol-2-yl)propanimidic acid (1/1)N-(2-Diethylaminoethyl)-α,2-dimethyl-1,3-benzodioxole-2-acetamideN-(2-Diethylaminoethyl)-2-(2-methyl-1,3-benzodioxol-2-yl)propanamide1,3-Benzodioxole-2-acetamide, N-[2-(diethylamino)ethyl]-α,2-dimethyl-
Database identifiers
- CAS
62898-47-9- PubChem CID
- 44189
- DTXSID
DTXSID20978671
Properties
Computed structural properties
- Topological polar surface area
- 183 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 12
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 584
Physicochemical properties
- Boiling point
- 450.2 · 450.2±33.0 °C(Predicted)
- Density
- 1.081 · 1.081±0.06 g/cm3(Predicted)
- pka
- 14.81 · 14.81±0.46(Predicted)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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