Basic information
- CAS
93203-03-3- Standard SMILES
O=C([O-])CCCCC(=O)O.Oc1ccc(C2[NH2+]CC(O)c3cc(O)ccc32)cc1- InChIKey
CPNCKFLCWPDSLK-UHFFFAOYSA-N- Molecular formula
- C21H25NO7
- Average molar mass
- 403.4 g/mol
- Monoisotopic mass
- 403.16310214
Names & identifiers
- Preferred name
- Hexanedioic acid--1-(4-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol (1/1)
- IUPAC
- 6-hydroxy-6-oxohexanoate;1-(4-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol
Names & synonyms
93203-03-3RefChem:1086590DTXCID201347550DTXSID70918603Hexanedioic acid--1-(4-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol (1/1)1,2,3,4-Tetrahydro-1-(4-hydroxyphenyl)-4,6-isoquinolinediol hexanedioate4,6-Isoquinolinediol, 1,2,3,4-tetrahydro-1-(4-hydroxyphenyl)-, hexanedioate (1:1)
Database identifiers
- CAS
93203-03-3- PubChem CID
- 56588
Properties
Computed structural properties
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 428
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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