Hycanthone acid
Basic information
- CAS
16140-23-1- Standard SMILES
CCN(CC)CCNc1ccc(C(=O)O)c2sc3ccccc3c(=O)c12- InChIKey
YFEPOZJRNIKWTC-UHFFFAOYSA-N- Molecular formula
- C20H22N2O3S
- Average molar mass
- 370.5 g/mol
- Monoisotopic mass
- 370.13511374
Names & identifiers
- Preferred name
- Hycanthone acid
- IUPAC
- 1-[2-(diethylamino)ethylamino]-9-oxothioxanthene-4-carboxylic acid
Names & synonyms
Hycanthone acidHycanthone-4-carboxylic acid16140-23-1UNII-N327HQ8T5CWIN 25,850BRN 1403674N327HQ8T5CWin-25850DTXSID401671461-((2-(Diethylamino)ethyl)amino)-9-oxothioxanthene-4-carboxylic acid5-18-12-00404 (Beilstein Handbook Reference)9H-Thioxanthene-4-carboxylic acid, 1-((2-(diethylamino)ethyl)amino)-9-oxo-
Show more names
9H-Thioxanthene-4-carboxylic acid, 1-[[2-(diethylamino)ethyl]amino]-9-oxo-Thioxanthene-4-carboxylic acid, 1-((2-(diethylamino)ethyl)amino)-9-oxo-RefChem:146969DTXCID10896379H-Thioxanthene-4-carboxylic acid, 1-((2-(diethylamino)ethyl)amino)-9-oxo-(9CI)HYCANTHONE_met042SCHEMBL65566231-{[2-(diethylamino)ethyl]amino}-9-oxo-9H-thioxanthene-4-carboxylic acid
Database identifiers
- CAS
16140-23-1- PubChem CID
- 146191
- DTXSID
DTXSID40167146- UNII
- N327HQ8T5C
- Nikkaji
- J59.678G
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 94.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 511
Experimental & physicochemical properties
Collision Cross Section180.74 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
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Related reactions
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Compound notes
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