Compound Summary for: CID 219030

Molecular Formula: C17H20N3NaO3S   Molecular Weight: 369.413769   InChIKey: YOIWYODMTXDBRG-UHFFFAOYSA-N
Compound Information
CID 219030
Create Date: 2005-08-09
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 369.413769 [g/mol]
Molecular FormulaC17H20N3NaO3S
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count5
Exact Mass369.112307
MonoIsotopic Mass369.112307
Topological Polar Surface Area80.7
Heavy Atom Count25
Formal Charge0
Complexity453
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
IUPAC Namesodium;6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1,2-dihydrobenzimidazol-3-ide
InChIInChI=1S/C17H20N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8,17,20H,9H2,1-4H3;/q-1;+1
InChIKeyYOIWYODMTXDBRG-UHFFFAOYSA-N
Canonical SMILESCC1=CN=C(C(=C1OC)C)CS(=O)C2NC3=C([N-]2)C=CC(=C3)OC.[Na+]
Isomeric SMILESCC1=CN=C(C(=C1OC)C)CS(=O)C2NC3=C([N-]2)C=CC(=C3)OC.[Na+]
Old Version Substance Information