Basic information
- CAS
153804-72-9- Standard SMILES
COC(CNCCCCc1ccccc1)COc1cccc2c1SCCC2.O=C(O)/C=C/C(=O)O- InChIKey
KFQZTRQFBVTGQR-WLHGVMLRSA-N- Molecular formula
- C27H35NO6S
- Average molar mass
- 501.6 g/mol
- Monoisotopic mass
- 501.21850901
Names & identifiers
- Preferred name
- Benzenebutanamine, N-(3-((3,4-dihydro-2H-1-benzothiopyran-8-yl)oxy)-2-methoxypropyl)-, (E)-2-butenedioate (1:1)
- IUPAC
- (E)-but-2-enedioic acid;N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-methoxypropyl]-4-phenylbutan-1-amine
Names & synonyms
153804-72-9Benzenebutanamine, N-(3-((3,4-dihydro-2H-1-benzothiopyran-8-yl)oxy)-2-methoxypropyl)-, (E)-2-butenedioate (1:1)RefChem:10783708-((2-Methoxy-3-((4-phenylbutyl)amino)propyl)oxy)thiochroman fumarate
Database identifiers
- CAS
153804-72-9- PubChem CID
- 6448844
Properties
Computed structural properties
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 13
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 508
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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