1-Butanone, 1,1'-(9H-thioxanthene-2,7-diyl)bis(4-(diethylamino)-, dihydrochloride

HCID 37830

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Basic information

CAS: 37771-04-3
Standard SMILES: CC[NH+](CC)CCCC(=O)c1ccc2c(c1)Cc1cc(C(=O)CCC[NH+](CC)CC)ccc1S2.[Cl-].[Cl-]
InChIKey: PVEPXSMPEVCRLV-UHFFFAOYSA-N
Molecular formula: C29H42Cl2N2O2S
Average molar mass: 553.6 g/mol
Monoisotopic mass: 552.2344051

Names & identifiers

Preferred name: 1-Butanone, 1,1'-(9H-thioxanthene-2,7-diyl)bis(4-(diethylamino)-, dihydrochloride
IUPAC: [4-[7-[4-(diethylazaniumyl)butanoyl]-9H-thioxanthen-2-yl]-4-oxobutyl]-diethylazanium dichloride

Names & synonyms

1-Butanone, 1,1'-(9H-thioxanthene-2,7-diyl)bis(4-(diethylamino)-, dihydrochloride37771-04-31,1'-(9H-Thioxanthene-2,7-diyl)bis(4-(diethylamino))-1-butanone dihydrochlorideRefChem:228820

Database identifiers

CAS: 37771-04-3
PubChem CID: 37830

Properties

Computed structural properties

Topological polar surface area: 68.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 14
Heavy atoms: 36
Formal charge: 0
Complexity: 582

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