Compound Summary for: CID 70682940

Molecular Formula: C36H38MgN4O6S2   Molecular Weight: 711.14512   InChIKey: ULXLORAXPHPDMW-YPPDDXJESA-N
Compound Information
CID 70682940
Create Date: 2013-02-04
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 711.14512 [g/mol]
Molecular FormulaC36H38MgN4O6S2
H-Bond Donor0
H-Bond Acceptor12
Rotatable Bond Count10
Exact Mass710.208319
MonoIsotopic Mass710.208319
Topological Polar Surface Area137
Heavy Atom Count49
Formal Charge0
Complexity450
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Descriptors
IUPAC Namemagnesium;5-methoxy-2-[(S)-(3-methoxy-2,4-dimethylphenyl)methylsulfinyl]benzimidazol-1-ide
InChIInChI=1S/2C18H19N2O3S.Mg/c2*1-11-5-6-13(12(2)17(11)23-4)10-24(21)18-19-15-8-7-14(22-3)9-16(15)20-18;/h2*5-9H,10H2,1-4H3;/q2*-1;+2/t2*24-;/m00./s1
InChIKeyULXLORAXPHPDMW-YPPDDXJESA-N
Canonical SMILESCC1=C(C(=C(C=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC)C)OC.CC1=C(C(=C(C=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC)C)OC.[Mg+2]
Isomeric SMILESCC1=C(C(=C(C=C1)C[S@](=O)C2=NC3=C([N-]2)C=CC(=C3)OC)C)OC.CC1=C(C(=C(C=C1)C[S@](=O)C2=NC3=C([N-]2)C=CC(=C3)OC)C)OC.[Mg+2]
Old Version Substance Information