Acetic acid, (4-chlorophenoxy)-, 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester, (Z)-2-butenedioate (1:1)
Basic information
- CAS
87576-00-9- Standard SMILES
C[NH+]1CCC[NH+](CCCOC(=O)COc2ccc(Cl)cc2)CC1.O=C([O-])/C=C\C(=O)[O-]- InChIKey
DUIRSLSJPICJGA-BTJKTKAUSA-N- Molecular formula
- C21H29ClN2O7
- Average molar mass
- 456.9 g/mol
- Monoisotopic mass
- 456.166329
Names & identifiers
- Preferred name
- Acetic acid, (4-chlorophenoxy)-, 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester, (Z)-2-butenedioate (1:1)
- IUPAC
- (Z)-but-2-enedioate;3-(4-methyl-1,4-diazepane-1,4-diium-1-yl)propyl 2-(4-chlorophenoxy)acetate
Names & synonyms
87576-00-9Acetic acid, (4-chlorophenoxy)-, 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester, (Z)-2-butenedioate (1:1)RefChem:1075616(4-Chlorophenoxy)acetic acid 3-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)propyl ester maleate
Database identifiers
- CAS
87576-00-9- PubChem CID
- 6435461
Properties
Computed structural properties
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 457
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Compound notes
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