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

C18H36N4O12PtS2 — CID 173351650

IUPAC[1-(aminomethyl)cyclohexyl]methanamine;bis(3-ethylsulfinylpropanoate);platinum(4+);dinitrate
SMILESCCS(=O)CCC(=O)[O-].CCS(=O)CCC(=O)[O-].NCC1(CN)CCCCC1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pt+4]
InChIInChI=1S/C8H18N2.2C5H10O3S.2NO3.Pt/c9-6-8(7-10)4-2-1-3-5-8;2*1-2-9(8)4-3-5(6)7;2*2-1(3)4;/h1-7,9-10H2;2*2-4H2,1H3,(H,6,7);;;/q;;;2*-1;+4/p-2
InChIKeyWMXGYJDCWYBFJL-UHFFFAOYSA-L
MW759.71 g/mol
LogP-1.84
Rot. Bonds10

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

[1-(aminomethyl)cyclohexyl]methanamine;bis(3-ethylsulfinylpropanoate);platinum(4+);dinitrate (PubChem CID 173351650) has the molecular formula C18H36N4O12PtS2 and a molecular weight of 759.71 g/mol. Its IUPAC name is [1-(aminomethyl)cyclohexyl]methanamine;bis(3-ethylsulfinylpropanoate);platinum(4+);dinitrate.

Molecular Properties

Compound Name[1-(aminomethyl)cyclohexyl]methanamine;bis(3-ethylsulfinylpropanoate);platinum(4+);dinitrate
PubChem CID173351650
Molecular FormulaC18H36N4O12PtS2
Molecular Weight759.71 g/mol
Exact Mass759.14
IUPAC Name[1-(aminomethyl)cyclohexyl]methanamine;bis(3-ethylsulfinylpropanoate);platinum(4+);dinitrate
SMILESCCS(=O)CCC(=O)[O-].CCS(=O)CCC(=O)[O-].NCC1(CN)CCCCC1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Pt+4]
InChIInChI=1S/C8H18N2.2C5H10O3S.2NO3.Pt/c9-6-8(7-10)4-2-1-3-5-8;2*1-2-9(8)4-3-5(6)7;2*2-1(3)4;/h1-7,9-10H2;2*2-4H2,1H3,(H,6,7);;;/q;;;2*-1;+4/p-2
InChIKeyWMXGYJDCWYBFJL-UHFFFAOYSA-L
XLogP-1.84
TPSA298.84 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.71
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [1-(aminomethyl)cyclohexyl]methanamine;bis(3-ethylsulfinylpropanoate);platinum(4+);dinitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)cyclohexyl]methanamine;bis(3-ethylsulfinylpropanoate);platinum(4+);dinitrate?
The IUPAC name of [1-(aminomethyl)cyclohexyl]methanamine;bis(3-ethylsulfinylpropanoate);platinum(4+);dinitrate (CID 173351650) is [1-(aminomethyl)cyclohexyl]methanamine;bis(3-ethylsulfinylpropanoate);platinum(4+);dinitrate.
What is the SMILES notation for [1-(aminomethyl)cyclohexyl]methanamine;bis(3-ethylsulfinylpropanoate);platinum(4+);dinitrate?
The canonical SMILES for [1-(aminomethyl)cyclohexyl]methanamine;bis(3-ethylsulfinylpropanoate);platinum(4+);dinitrate is CCS(=O)CCC(=O)[O-].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;bis(3-ethylsulfinylpropanoate);platinum(4+);dinitrate?
The InChIKey is WMXGYJDCWYBFJL-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H18N2.2C5H10O3S.2NO3.Pt/c9-6-8(7-10)4-2-1-3-5-8;2*1-2-9(8)4-3-5(6)7;2*2-1(3)4;/h1-7,9-10H2;2*2-4H2,1H3,(H,6,7);;;/q;;;2*-1;+4/p-2.
What are the key properties of [1-(aminomethyl)cyclohexyl]methanamine;bis(3-ethylsulfinylpropanoate);platinum(4+);dinitrate?
[1-(aminomethyl)cyclohexyl]methanamine;bis(3-ethylsulfinylpropanoate);platinum(4+);dinitrate has a molecular weight of 759.71 g/mol, XLogP of -1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)cyclohexyl]methanamine;bis(3-ethylsulfinylpropanoate);platinum(4+);dinitrate is sourced from PubChem (CID 173351650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).