1,1'-(9H-Xanthene-2,7-diyl)bis(2-(dimethylamino)ethanone) dihydrochloride

HCID 37876

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Basic information

CAS: 37971-99-6
Standard SMILES: C[NH+](C)CC(=O)c1ccc2c(c1)Cc1cc(C(=O)C[NH+](C)C)ccc1O2.[Cl-].[Cl-]
InChIKey: KDTTYYSNCRIKOI-UHFFFAOYSA-N
Molecular formula: C21H26Cl2N2O3
Average molar mass: 425.3 g/mol
Monoisotopic mass: 424.1320481

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Names & identifiers

Preferred name: 1,1'-(9H-Xanthene-2,7-diyl)bis(2-(dimethylamino)ethanone) dihydrochloride
IUPAC: [2-[7-[2-(dimethylazaniumyl)acetyl]-9H-xanthen-2-yl]-2-oxoethyl]-dimethylazanium dichloride

Names & synonyms

RMI 11513 DAEINECS 253-734-01,1'-(9H-Xanthene-2,7-diyl)bis(2-(dimethylamino)ethanone) dihydrochloride sesquihydrateEthanone, 1,1'-(9H-xanthene-2,7-diyl)bis(2-(dimethylamino)-, dihydrochloride, sesquihydrate1,1'-(9H-Xanthene-2,7-diyl)bis(2-(dimethylamino)ethanone) dihydrochloride

Database identifiers

CAS: 37971-99-6
PubChem CID: 37876

Properties

Computed structural properties

Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 28
Formal charge: 0
Complexity: 475

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