Ro 44-5912
Basic information
- CAS
168037-93-2- Standard SMILES
COc1ccc(CCN(C)C[C@@H](C)CC2(c3ccc(OC)c(OC)c3)SCCCS2)cc1OC- InChIKey
MVSRAALPTQIRFB-FQEVSTJZSA-N- Molecular formula
- C27H39NO4S2
- Average molar mass
- 505.7 g/mol
- Monoisotopic mass
- 505.23205107
Overview
structure in first source
Names & identifiers
- Preferred name
- Ro 44-5912
- IUPAC
- (2S)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
Names & synonyms
Ro 44-5912168037-93-2DTXSID70168469ro44-5912Ro-44-5912RefChem:179680DTXCID0090960(2S)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine1,3-Dithiane-2-propanamine, 2-(3,4-dimethoxyphenyl)-N-(2-(3,4-dimethoxyphenyl)ethyl)-N,beta-dimethyl-, (S)-SCHEMBL9260565SCHEMBL29634314
Database identifiers
- CAS
168037-93-2- PubChem CID
- 197370
- DTXSID
DTXSID70168469- Nikkaji
- J670.134E
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 90.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 12
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 577
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Related reactions
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Compound notes
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