bis(2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetic acid);ethane;(2-methanidylcyclohexyl)azanide;oxalic acid;platinum(2+)

C33H43N3O12Pt — CID 160739463

IUPACbis(2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetic acid);ethane;(2-methanidylcyclohexyl)azanide;oxalic acid;platinum(2+)
SMILESCC.O=C(O)C(=O)O.O=C(O)CN1C(=O)C2C3C=CC(C3)C2C1=O.O=C(O)CN1C(=O)C2C3C=CC(C3)C2C1=O.[CH2-]C1CCCCC1[NH-].[Pt+2]
InChIInChI=1S/2C11H11NO4.C7H13N.C2H2O4.C2H6.Pt/c2*13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16;1-6-4-2-3-5-7(6)8;3-1(4)2(5)6;1-2;/h2*1-2,5-6,8-9H,3-4H2,(H,13,14);6-8H,1-5H2;(H,3,4)(H,5,6);1-2H3;/q;;-2;;;+2
InChIKeyFROKATFVBYCZPB-UHFFFAOYSA-N
MW868.79 g/mol
LogP2.37
Rot. Bonds4

About bis(2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetic acid);ethane;(2-methanidylcyclohexyl)azanide;oxalic acid;platinum(2+)

bis(2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetic acid);ethane;(2-methanidylcyclohexyl)azanide;oxalic acid;platinum(2+) (PubChem CID 160739463) has the molecular formula C33H43N3O12Pt and a molecular weight of 868.79 g/mol. Its IUPAC name is bis(2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetic acid);ethane;(2-methanidylcyclohexyl)azanide;oxalic acid;platinum(2+).

Molecular Properties

Compound Namebis(2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetic acid);ethane;(2-methanidylcyclohexyl)azanide;oxalic acid;platinum(2+)
PubChem CID160739463
Molecular FormulaC33H43N3O12Pt
Molecular Weight868.79 g/mol
Exact Mass868.25
IUPAC Namebis(2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetic acid);ethane;(2-methanidylcyclohexyl)azanide;oxalic acid;platinum(2+)
SMILESCC.O=C(O)C(=O)O.O=C(O)CN1C(=O)C2C3C=CC(C3)C2C1=O.O=C(O)CN1C(=O)C2C3C=CC(C3)C2C1=O.[CH2-]C1CCCCC1[NH-].[Pt+2]
InChIInChI=1S/2C11H11NO4.C7H13N.C2H2O4.C2H6.Pt/c2*13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16;1-6-4-2-3-5-7(6)8;3-1(4)2(5)6;1-2;/h2*1-2,5-6,8-9H,3-4H2,(H,13,14);6-8H,1-5H2;(H,3,4)(H,5,6);1-2H3;/q;;-2;;;+2
InChIKeyFROKATFVBYCZPB-UHFFFAOYSA-N
XLogP2.37
TPSA247.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500868.79
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetic acid);ethane;(2-methanidylcyclohexyl)azanide;oxalic acid;platinum(2+)?
The IUPAC name of bis(2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetic acid);ethane;(2-methanidylcyclohexyl)azanide;oxalic acid;platinum(2+) (CID 160739463) is bis(2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetic acid);ethane;(2-methanidylcyclohexyl)azanide;oxalic acid;platinum(2+).
What is the SMILES notation for bis(2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetic acid);ethane;(2-methanidylcyclohexyl)azanide;oxalic acid;platinum(2+)?
The canonical SMILES for bis(2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetic acid);ethane;(2-methanidylcyclohexyl)azanide;oxalic acid;platinum(2+) is CC.O=C(O)C(=O)O.O=C(O)CN1C(=O)C2C3C=CC(C3)C2C1=O.O=C(O)CN1C(=O)C2C3C=CC(C3)C2C1=O.[CH2-]C1CCCCC1[NH-].[Pt+2].
What is the InChIKey of bis(2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetic acid);ethane;(2-methanidylcyclohexyl)azanide;oxalic acid;platinum(2+)?
The InChIKey is FROKATFVBYCZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H11NO4.C7H13N.C2H2O4.C2H6.Pt/c2*13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16;1-6-4-2-3-5-7(6)8;3-1(4)2(5)6;1-2;/h2*1-2,5-6,8-9H,3-4H2,(H,13,14);6-8H,1-5H2;(H,3,4)(H,5,6);1-2H3;/q;;-2;;;+2.
What are the key properties of bis(2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetic acid);ethane;(2-methanidylcyclohexyl)azanide;oxalic acid;platinum(2+)?
bis(2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetic acid);ethane;(2-methanidylcyclohexyl)azanide;oxalic acid;platinum(2+) has a molecular weight of 868.79 g/mol, XLogP of 2.37, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetic acid);ethane;(2-methanidylcyclohexyl)azanide;oxalic acid;platinum(2+) is sourced from PubChem (CID 160739463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).