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Molecule
(Sp-4-2)-[Rel-(1R,2R)-1,2-Cyclohexanediamine-Κn1,Κn2][Ethanedioato(2-)-Κo1,Κo2]Platinum
CAS: 63121-00-6 · C8H14N2O4Pt
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63121-00-6
- Molecular Formula
- C8H14N2O4Pt
- Molecular Mass
- 397.29 g/mol
Identifiers
CAS Registry Number
63121-00-6
SMILES
N[C@H]1CCCC[C@@H]1N.O=C([O-])C(=O)[O-].[Pt+2]
InChI Key
ZROHGHOFXNOHSO-WHMNLBETNA-L
InChI
InChI=1/C6H14N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;+2/p-2/t5-,6-;;/s2
Names and Synonyms
- (Sp-4-2)-[Rel-(1R,2R)-1,2-Cyclohexanediamine-Κn1,Κn2][Ethanedioato(2-)-Κo1,Κo2]Platinum Systematic Name
- Platinum, [rel-(1R,2R)-1,2-cyclohexanediamine-κN1,κN2][ethanedioato(2-)-κO1,κO2]-, (SP-4-2)- Synonym
- Platinum, (1,2-cyclohexanediamine-N,N′)[ethanedioato(2-)-O,O′]-, [SP-4-2-(trans)]- Synonym
- Platinum, [rel-(1R,2R)-1,2-cyclohexanediamine-κN,κN′][ethanedioato(2-)-κO1,κO2]-, (SP-4-2)- Synonym
- 1,2-Cyclohexanediamine, platinum complex, trans- Synonym
- (SP-4-2)-[rel-(1R,2R)-1,2-Cyclohexanediamine-κN1,κN2][ethanedioato(2-)-κO1,κO2]platinum Synonym
- NSC 271670 Synonym
- ACT 078 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.29 g/mol | CAS Common Chemistry |
| 397.288 g/mol | RDKit | |
| 401.326 g/mol | chempirical lib | |
| Canonical SMILES | O=C1[O-][Pt+2]2([O-]C1=O)[NH2]C3CCCCC3[NH2]2 | CAS Common Chemistry |
| InChI | InChI=1/C6H14N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;+2/p-2/t5-,6-;;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZROHGHOFXNOHSO-WHMNLBETNA-L | CAS Common Chemistry |
| Name | (SP-4-2)-[rel-(1R,2R)-1,2-Cyclohexanediamine-κN1,κN2][ethanedioato(2-)-κO1,κO2]platinum | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 132.3 Ų | RDKit |
| LogP | -3.3012999999999986 | RDKit |
| -3.3013 | RDKit | |
| Molar Refractivity | 44.43280000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 397.060148028 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 397.29 g/mol. Edit any field — others recompute live.
