bis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine

C26H52N2O4Pt — CID 14801299

IUPACbis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine
SMILESCCCCCCC(C)(C)C(=O)[O-].CCCCCCC(C)(C)C(=O)[O-].N[C@H]1CCCC[C@@H]1N.[Pt+2]
InChIInChI=1S/2C10H20O2.C6H14N2.Pt/c2*1-4-5-6-7-8-10(2,3)9(11)12;7-5-3-1-2-4-6(5)8;/h2*4-8H2,1-3H3,(H,11,12);5-6H,1-4,7-8H2;/q;;;+2/p-2/t;;5-,6-;/m..0./s1
InChIKeyQXSKEMCEYPHEPA-JPLLOCSESA-L
MW651.79 g/mol
LogP3.68
Rot. Bonds12

About bis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine

bis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine (PubChem CID 14801299) has the molecular formula C26H52N2O4Pt and a molecular weight of 651.79 g/mol. Its IUPAC name is bis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine.

Molecular Properties

Compound Namebis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine
PubChem CID14801299
Molecular FormulaC26H52N2O4Pt
Molecular Weight651.79 g/mol
Exact Mass651.36
IUPAC Namebis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine
SMILESCCCCCCC(C)(C)C(=O)[O-].CCCCCCC(C)(C)C(=O)[O-].N[C@H]1CCCC[C@@H]1N.[Pt+2]
InChIInChI=1S/2C10H20O2.C6H14N2.Pt/c2*1-4-5-6-7-8-10(2,3)9(11)12;7-5-3-1-2-4-6(5)8;/h2*4-8H2,1-3H3,(H,11,12);5-6H,1-4,7-8H2;/q;;;+2/p-2/t;;5-,6-;/m..0./s1
InChIKeyQXSKEMCEYPHEPA-JPLLOCSESA-L
XLogP3.68
TPSA132.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.79
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
copper(1+);2,2-dimethylheptanoate
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CID 171040749
platinum(4+);bis(tetradecanoate);trans-(1R,2R)-cyclohexane-1,2-diamine;dichloride
CID 76683836
cyclohexane-1,2-diamine;bis((Z)-octadec-9-enoate);platinum(2+)
CID 160782423
2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+)
CID 102059876
calcium 2,2-didodecylpropanedioate
CID 153423845
2,2-dimethylhexadecanamide
CID 23297438
2,2-dimethyldecanamide
CID 22596903
2-hexyl-2-methylpentadecanoate
CID 57350898
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
dibutyltin(2+);2,2-dimethylhexanedioate
CID 22463139

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine?
The IUPAC name of bis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine (CID 14801299) is bis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine.
What is the SMILES notation for bis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine?
The canonical SMILES for bis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine is CCCCCCC(C)(C)C(=O)[O-].CCCCCCC(C)(C)C(=O)[O-].N[C@H]1CCCC[C@@H]1N.[Pt+2].
What is the InChIKey of bis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine?
The InChIKey is QXSKEMCEYPHEPA-JPLLOCSESA-L. The full InChI is InChI=1S/2C10H20O2.C6H14N2.Pt/c2*1-4-5-6-7-8-10(2,3)9(11)12;7-5-3-1-2-4-6(5)8;/h2*4-8H2,1-3H3,(H,11,12);5-6H,1-4,7-8H2;/q;;;+2/p-2/t;;5-,6-;/m..0./s1.
What are the key properties of bis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine?
bis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine has a molecular weight of 651.79 g/mol, XLogP of 3.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine is sourced from PubChem (CID 14801299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).