Basic information
- CAS
64246-05-5- Standard SMILES
CC(=O)OC(CCC[NH+](C)C)(COc1ccc2c(c1)OCO2)COc1ccc2c(c1)OCO2.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]- InChIKey
QANHBESCIVASRX-UHFFFAOYSA-N- Molecular formula
- C30H37NO15
- Average molar mass
- 651.6 g/mol
- Monoisotopic mass
- 651.21631947
Names & identifiers
- Preferred name
- 1-Butanol, 4-dimethylamino-1,1-bis((3,4-(methylenedioxy)phenoxy)methyl)-, acetate, citrate
- IUPAC
- [4-acetyloxy-5-(1,3-benzodioxol-5-yloxy)-4-(1,3-benzodioxol-5-yloxymethyl)pentyl]-dimethylazanium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate
Names & synonyms
1-Butanol, 4-dimethylamino-1,1-bis((3,4-(methylenedioxy)phenoxy)methyl)-, acetate, citrate64246-05-5DTXSID102144541,3-Bis-(3,4-metilendiossifenossi)-2-(3-dimetilamminopropil)-2-acetossipropano citrato4-Dimethylamino-1,1-bis((3,4-(methylenedioxy)phenoxy)methyl)-1-butanol acetate citrateRefChem:228816DTXCID101369454-(Acetyloxy)-5-[(2H-1,3-benzodioxol-5-yl)oxy]-4-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-N,N-dimethylpentan-1-aminium 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate
Database identifiers
- CAS
64246-05-5- PubChem CID
- 47321
- DTXSID
DTXSID10214454
Properties
Computed structural properties
- Topological polar surface area
- 221 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 16
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 817
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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