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

C14H27N3O6PtS — CID 173351575

IUPAC[1-(aminomethyl)cyclohexyl]methanamine;platinum(2+);3-prop-2-enylsulfinylpropanoate;nitrate
SMILESC=CCS(=O)CCC(=O)[O-].NCC1(CN)CCCCC1.O=[N+]([O-])[O-].[Pt+2]
InChIInChI=1S/C8H18N2.C6H10O3S.NO3.Pt/c9-6-8(7-10)4-2-1-3-5-8;1-2-4-10(9)5-3-6(7)8;2-1(3)4;/h1-7,9-10H2;2H,1,3-5H2,(H,7,8);;/q;;-1;+2/p-1
InChIKeyGDQIUZWEVZHYTE-UHFFFAOYSA-M
MW560.53 g/mol
LogP-0.33
Rot. Bonds7

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

[1-(aminomethyl)cyclohexyl]methanamine;platinum(2+);3-prop-2-enylsulfinylpropanoate;nitrate (PubChem CID 173351575) has the molecular formula C14H27N3O6PtS and a molecular weight of 560.53 g/mol. Its IUPAC name is [1-(aminomethyl)cyclohexyl]methanamine;platinum(2+);3-prop-2-enylsulfinylpropanoate;nitrate.

Molecular Properties

Compound Name[1-(aminomethyl)cyclohexyl]methanamine;platinum(2+);3-prop-2-enylsulfinylpropanoate;nitrate
PubChem CID173351575
Molecular FormulaC14H27N3O6PtS
Molecular Weight560.53 g/mol
Exact Mass560.13
IUPAC Name[1-(aminomethyl)cyclohexyl]methanamine;platinum(2+);3-prop-2-enylsulfinylpropanoate;nitrate
SMILESC=CCS(=O)CCC(=O)[O-].NCC1(CN)CCCCC1.O=[N+]([O-])[O-].[Pt+2]
InChIInChI=1S/C8H18N2.C6H10O3S.NO3.Pt/c9-6-8(7-10)4-2-1-3-5-8;1-2-4-10(9)5-3-6(7)8;2-1(3)4;/h1-7,9-10H2;2H,1,3-5H2,(H,7,8);;/q;;-1;+2/p-1
InChIKeyGDQIUZWEVZHYTE-UHFFFAOYSA-M
XLogP-0.33
TPSA175.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.53
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)cyclohexyl]methanamine;platinum(2+);3-prop-2-enylsulfinylpropanoate;nitrate?
The IUPAC name of [1-(aminomethyl)cyclohexyl]methanamine;platinum(2+);3-prop-2-enylsulfinylpropanoate;nitrate (CID 173351575) is [1-(aminomethyl)cyclohexyl]methanamine;platinum(2+);3-prop-2-enylsulfinylpropanoate;nitrate.
What is the SMILES notation for [1-(aminomethyl)cyclohexyl]methanamine;platinum(2+);3-prop-2-enylsulfinylpropanoate;nitrate?
The canonical SMILES for [1-(aminomethyl)cyclohexyl]methanamine;platinum(2+);3-prop-2-enylsulfinylpropanoate;nitrate is C=CCS(=O)CCC(=O)[O-].NCC1(CN)CCCCC1.O=[N+]([O-])[O-].[Pt+2].
What is the InChIKey of [1-(aminomethyl)cyclohexyl]methanamine;platinum(2+);3-prop-2-enylsulfinylpropanoate;nitrate?
The InChIKey is GDQIUZWEVZHYTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N2.C6H10O3S.NO3.Pt/c9-6-8(7-10)4-2-1-3-5-8;1-2-4-10(9)5-3-6(7)8;2-1(3)4;/h1-7,9-10H2;2H,1,3-5H2,(H,7,8);;/q;;-1;+2/p-1.
What are the key properties of [1-(aminomethyl)cyclohexyl]methanamine;platinum(2+);3-prop-2-enylsulfinylpropanoate;nitrate?
[1-(aminomethyl)cyclohexyl]methanamine;platinum(2+);3-prop-2-enylsulfinylpropanoate;nitrate has a molecular weight of 560.53 g/mol, XLogP of -0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)cyclohexyl]methanamine;platinum(2+);3-prop-2-enylsulfinylpropanoate;nitrate is sourced from PubChem (CID 173351575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).