9H-Thioxanthen-9-one, 1-((2-(diethylamino)ethyl)amino)-4-(hydroxymethyl)-, N-oxide, formate
Basic information
- CAS
64265-19-6- Standard SMILES
CC[N+]([O-])(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12.O=CO- InChIKey
KJESRZVZYOHJBY-UHFFFAOYSA-N- Molecular formula
- C21H26N2O5S
- Average molar mass
- 418.5 g/mol
- Monoisotopic mass
- 418.15624311
Names & identifiers
- Preferred name
- 9H-Thioxanthen-9-one, 1-((2-(diethylamino)ethyl)amino)-4-(hydroxymethyl)-, N-oxide, formate
- IUPAC
- N,N-diethyl-2-[[4-(hydroxymethyl)-9-oxothioxanthen-1-yl]amino]ethanamine oxide;formic acid
Names & synonyms
SW 564265-19-6NSC1663769H-Thioxanthen-9-one, 1-((2-(diethylamino)ethyl)amino)-4-(hydroxymethyl)-, N-oxide, formateNSC 166376DTXSID00214488NSC-166376formic acid - 1-{[2-(diethylnitroryl)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one (1:1)N,N-diethyl-2-[[4-(hydroxymethyl)-9-oxo-thioxanthen-1-yl]amino]ethanamine oxide; formic acidN,N-Diethyl-2-{[4-(hydroxymethyl)-9-oxo-9H-thioxanthen-1-yl]amino}ethan-1-amine N-oxide--formic acid (1/1)
Database identifiers
- CAS
64265-19-6- PubChem CID
- 149753
- DTXSID
DTXSID00214488
Properties
Computed structural properties
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 496
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Related reactions
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Compound notes
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