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2,4-dimethyl-1H-1,5-benzodiazepin-5-ium chloride dihydrate,Canonical

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摘 要: 2,4-dimethyl-1H-1,5-benzodiazepin-5-ium chloride dihydrate,Canonical SMILES: CC1=CC(=[NH+]C2=CC=CC=C2N1)C.O.O.[Cl-],InChI: InChI=1/C11H12N2.ClH.2H2O/c1-8-7-9(2)13-11-6-4-3-5-10(11)12-8;;;/h3-7,,12H,1-2H3;1H;2*1H2/fC11H13N2.Cl.2H2O/h13H;1h;;/q+1;-1;;
[Synonyms]

[Structure]
 2,4-dimethyl-1H-1,5-benzodiazepin-5-ium chloride dihydrate,Canonical

[ Properties Computed from Structure]
Molecular Weight244.71788 [g/mol]
Molecular FormulaC11H17ClN2O2
H-Bond Donor4
H-Bond Acceptor4
Rotatable Bond Count0
Tautomer Count3
Exact Mass244.097856
MonoIsotopic Mass244.097856
Topological Polar Surface Area28
Heavy Atom Count16
Formal Charge0
Complexity228
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count4

[ Descriptors Computed from Structure]
IUPAC Name: 2,4-dimethyl-1H-1,5-benzodiazepin-5-ium chloride dihydrate
Canonical SMILES: CC1=CC(=[NH+]C2=CC=CC=C2N1)C.O.O.[Cl-]
InChI: InChI=1/C11H12N2.ClH.2H2O/c1-8-7-9(2)13-11-6-4-3-5-10(11)12-8;;;/h3-7,
12H,1-2H3;1H;2*1H2/fC11H13N2.Cl.2H2O/h13H;1h;;/q+1;-1;;

 
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