Compound C21H42Cl3N3O4

4-[1-(3-benzyl-3,9-diazoniabicyclo[3.3.1]nonan-9-yl)propan-2-yl]morpholin-4-ium;trichloride;trihydrate

CAS: 23462-21-7

Molecular Formula	`C21H42Cl3N3O4`
Molecular Weight	506.9 g/mol
Topological Polar Surface Area	25.6 A2
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	7
Rotatable Bonds	5
Exact Mass	505.2241
Heavy Atoms	31
Complexity	392.0

Chemical Identifiers

CAS Number	23462-21-7
SMILES	`CC(C[NH+]1C2CCCC1C[NH+](C2)CC3=CC=CC=C3)[NH+]4CCOCC4.O.O.O.[Cl-].[Cl-].[Cl-]`
InChIKey	`DQHBTODEMXBEPG-UHFFFAOYSA-N`

📖 Product Overview

Compound C21H42Cl3N3O4 (CAS: 23462-21-7) is a chemical compound with molecular formula C21H42Cl3N3O4 and molecular weight 506.9 g/mol. Its IUPAC systematic name is 4-[1-(3-benzyl-3,9-diazoniabicyclo[3.3.1]nonan-9-yl)propan-2-yl]morpholin-4-ium;trichloride;trihydrate. Topological Polar Surface Area 25.6 A2 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 7 Rotatable Bonds 5 Exact Mass 505.2241 Heavy Atoms 31 Complexity 392.0 InChI Key: DQHBTODEMXBEPG-UHFFFAOYSA-N. SMILES: CC(C[NH+]1C2CCCC1C[NH+](C2)CC3=CC=CC=C3)[NH+]4CCOCC4.O.O.O.[Cl-].[Cl-].[Cl-].

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