IRON NAPHTHENATE
General Information
| Mainterm | IRON NAPHTHENATE |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 1338-14-3 |
| Regnum |
175.300 181.25 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14048875 |
| IUPAC Name | iron(2+);naphthalene-2-carboxylate |
| InChI | InChI=1S/2C11H8O2.Fe/c2*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h2*1-7H,(H,12,13);/q;;+2/p-2 |
| InChI Key | PBDSMEGLJGEMDK-UHFFFAOYSA-L |
| Canonical SMILES | C1=CC=C2C=C(C=CC2=C1)C(=O)[O-].C1=CC=C2C=C(C=CC2=C1)C(=O)[O-].[Fe+2] |
| Molecular Formula | C22H14FeO4 |
| Wikipedia | iron naphthenate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 398.195 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 195.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 4 O A A A A A A g A A A A A A A A A A A A A A A A A A A w Y M G A A A A A A A D B V A A A G g A A A A A A D A C A m A A w C M A A A A C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A F R C A M Q A k w A E I i Y e I y P C O w A A C A A A Q A A C A A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 80.3 |
| Monoisotopic Mass | 398.024 |
| Exact Mass | 398.024 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 3 |
From Pubchem