Compound Summary for: CID 8941

Molecular Formula: C12H19N2NaO3   Molecular Weight: 262.280629   InChIKey: HXUAXLUDTCGASZ-UHFFFAOYSA-M
Compound Information
CID 8941
Create Date: 2005-08-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 262.280629 [g/mol]
Molecular FormulaC12H19N2NaO3
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count6
Exact Mass262.129337
MonoIsotopic Mass262.129337
Topological Polar Surface Area81.6
Heavy Atom Count18
Formal Charge0
Complexity339
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
IUPAC Namesodium;5-ethyl-5-hexyl-4,6-dioxo-1H-pyrimidin-2-olate
InChIInChI=1S/C12H20N2O3.Na/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16;/h3-8H2,1-2H3,(H2,13,14,15,16,17);/q;+1/p-1
InChIKeyHXUAXLUDTCGASZ-UHFFFAOYSA-M
Canonical SMILESCCCCCCC1(C(=O)NC(=NC1=O)[O-])CC.[Na+]
Isomeric SMILESCCCCCCC1(C(=O)NC(=NC1=O)[O-])CC.[Na+]
Old Version Substance Information