[1-(aminomethyl)cyclohexyl]methanamine;platinum(4+);bis(3-prop-2-enylsulfinylpropanoate);dinitrate

C20H36N4O12PtS2 — CID 173351574

IUPAC[1-(aminomethyl)cyclohexyl]methanamine;platinum(4+);bis(3-prop-2-enylsulfinylpropanoate);dinitrate
SMILESC=CCS(=O)CCC(=O)[O-].C=CCS(=O)CCC(=O)[O-].NCC1(CN)CCCCC1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pt+4]
InChIInChI=1S/C8H18N2.2C6H10O3S.2NO3.Pt/c9-6-8(7-10)4-2-1-3-5-8;2*1-2-4-10(9)5-3-6(7)8;2*2-1(3)4;/h1-7,9-10H2;2*2H,1,3-5H2,(H,7,8);;;/q;;;2*-1;+4/p-2
InChIKeyUAKIUDFYOPCJRU-UHFFFAOYSA-L
MW783.74 g/mol
LogP-1.50
Rot. Bonds12

About [1-(aminomethyl)cyclohexyl]methanamine;platinum(4+);bis(3-prop-2-enylsulfinylpropanoate);dinitrate

[1-(aminomethyl)cyclohexyl]methanamine;platinum(4+);bis(3-prop-2-enylsulfinylpropanoate);dinitrate (PubChem CID 173351574) has the molecular formula C20H36N4O12PtS2 and a molecular weight of 783.74 g/mol. Its IUPAC name is [1-(aminomethyl)cyclohexyl]methanamine;platinum(4+);bis(3-prop-2-enylsulfinylpropanoate);dinitrate.

Molecular Properties

Compound Name[1-(aminomethyl)cyclohexyl]methanamine;platinum(4+);bis(3-prop-2-enylsulfinylpropanoate);dinitrate
PubChem CID173351574
Molecular FormulaC20H36N4O12PtS2
Molecular Weight783.74 g/mol
Exact Mass783.14
IUPAC Name[1-(aminomethyl)cyclohexyl]methanamine;platinum(4+);bis(3-prop-2-enylsulfinylpropanoate);dinitrate
SMILESC=CCS(=O)CCC(=O)[O-].C=CCS(=O)CCC(=O)[O-].NCC1(CN)CCCCC1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pt+4]
InChIInChI=1S/C8H18N2.2C6H10O3S.2NO3.Pt/c9-6-8(7-10)4-2-1-3-5-8;2*1-2-4-10(9)5-3-6(7)8;2*2-1(3)4;/h1-7,9-10H2;2*2H,1,3-5H2,(H,7,8);;;/q;;;2*-1;+4/p-2
InChIKeyUAKIUDFYOPCJRU-UHFFFAOYSA-L
XLogP-1.50
TPSA298.84 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.74
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(Aminomethyl)cyclohexyl]methanamine;platinum(2+);3-prop-2-enylsulfinylpropanoate;nitrate
CID 173351575
[1-(Aminomethyl)cyclohexyl]methanamine;bis(3-ethylsulfinylpropanoate);platinum(4+);dinitrate
CID 173351650

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)cyclohexyl]methanamine;platinum(4+);bis(3-prop-2-enylsulfinylpropanoate);dinitrate?
The IUPAC name of [1-(aminomethyl)cyclohexyl]methanamine;platinum(4+);bis(3-prop-2-enylsulfinylpropanoate);dinitrate (CID 173351574) is [1-(aminomethyl)cyclohexyl]methanamine;platinum(4+);bis(3-prop-2-enylsulfinylpropanoate);dinitrate.
What is the SMILES notation for [1-(aminomethyl)cyclohexyl]methanamine;platinum(4+);bis(3-prop-2-enylsulfinylpropanoate);dinitrate?
The canonical SMILES for [1-(aminomethyl)cyclohexyl]methanamine;platinum(4+);bis(3-prop-2-enylsulfinylpropanoate);dinitrate is C=CCS(=O)CCC(=O)[O-].C=CCS(=O)CCC(=O)[O-].NCC1(CN)CCCCC1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pt+4].
What is the InChIKey of [1-(aminomethyl)cyclohexyl]methanamine;platinum(4+);bis(3-prop-2-enylsulfinylpropanoate);dinitrate?
The InChIKey is UAKIUDFYOPCJRU-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H18N2.2C6H10O3S.2NO3.Pt/c9-6-8(7-10)4-2-1-3-5-8;2*1-2-4-10(9)5-3-6(7)8;2*2-1(3)4;/h1-7,9-10H2;2*2H,1,3-5H2,(H,7,8);;;/q;;;2*-1;+4/p-2.
What are the key properties of [1-(aminomethyl)cyclohexyl]methanamine;platinum(4+);bis(3-prop-2-enylsulfinylpropanoate);dinitrate?
[1-(aminomethyl)cyclohexyl]methanamine;platinum(4+);bis(3-prop-2-enylsulfinylpropanoate);dinitrate has a molecular weight of 783.74 g/mol, XLogP of -1.50, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)cyclohexyl]methanamine;platinum(4+);bis(3-prop-2-enylsulfinylpropanoate);dinitrate is sourced from PubChem (CID 173351574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).