2-ethylhexanoate;bis(manganese(3+));bis(1,4,7-trimethyl-1,4,7-triazonane);diacetate

C30H63Mn2N6O6+3 — CID 138394549

IUPAC2-ethylhexanoate;bis(manganese(3+));bis(1,4,7-trimethyl-1,4,7-triazonane);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCCC(CC)C(=O)[O-].CN1CCN(C)CCN(C)CC1.CN1CCN(C)CCN(C)CC1.[Mn+3].[Mn+3]
InChIInChI=1S/2C9H21N3.C8H16O2.2C2H4O2.2Mn/c2*1-10-4-6-11(2)8-9-12(3)7-5-10;1-3-5-6-7(4-2)8(9)10;2*1-2(3)4;;/h2*4-9H2,1-3H3;7H,3-6H2,1-2H3,(H,9,10);2*1H3,(H,3,4);;/q;;;;;2*+3/p-3
InChIKeyOXAFVGOCLCXTCA-UHFFFAOYSA-K
MW713.75 g/mol
LogP-1.95
Rot. Bonds5

About 2-ethylhexanoate;bis(manganese(3+));bis(1,4,7-trimethyl-1,4,7-triazonane);diacetate

2-ethylhexanoate;bis(manganese(3+));bis(1,4,7-trimethyl-1,4,7-triazonane);diacetate (PubChem CID 138394549) has the molecular formula C30H63Mn2N6O6+3 and a molecular weight of 713.75 g/mol. Its IUPAC name is 2-ethylhexanoate;bis(manganese(3+));bis(1,4,7-trimethyl-1,4,7-triazonane);diacetate.

Molecular Properties

Compound Name2-ethylhexanoate;bis(manganese(3+));bis(1,4,7-trimethyl-1,4,7-triazonane);diacetate
PubChem CID138394549
Molecular FormulaC30H63Mn2N6O6+3
Molecular Weight713.75 g/mol
Exact Mass713.36
IUPAC Name2-ethylhexanoate;bis(manganese(3+));bis(1,4,7-trimethyl-1,4,7-triazonane);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCCC(CC)C(=O)[O-].CN1CCN(C)CCN(C)CC1.CN1CCN(C)CCN(C)CC1.[Mn+3].[Mn+3]
InChIInChI=1S/2C9H21N3.C8H16O2.2C2H4O2.2Mn/c2*1-10-4-6-11(2)8-9-12(3)7-5-10;1-3-5-6-7(4-2)8(9)10;2*1-2(3)4;;/h2*4-9H2,1-3H3;7H,3-6H2,1-2H3,(H,9,10);2*1H3,(H,3,4);;/q;;;;;2*+3/p-3
InChIKeyOXAFVGOCLCXTCA-UHFFFAOYSA-K
XLogP-1.95
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.75
LogP ≤ 5-1.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-ethylhexanoate;bis(manganese(3+));bis(1,4,7-trimethyl-1,4,7-triazonane);diacetate with MolForge

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Related Compounds

2-ethylhexanoate;bis(nickel(2+));acetate
CID 19733896
dipotassium;cobalt(2+);bis(2-ethylhexanoate);diacetate
CID 20539845
2-ethylhexanoate;bis(yttrium(3+));zirconium(4+);acetate;trihydrate
CID 161247087
tetrakis(2-ethylhexanoate);bis(zirconium(4+))
CID 175920407
bis(2-ethylhexanoate);molybdenum(2+)
CID 19602338
tetrakis(2-ethylhexanoate);tin(4+)
CID 22506300
gallium 2-ethylhexanoate
CID 21118224
bis(2-ethylhexanoate);zirconium(2+)
CID 13388286
CID 21474875
CID 21474875
tetrakis(2-ethylhexanoate);thorium(4+)
CID 175390088
bis(copper(1+));bis(2-ethylhexanoate)
CID 21116994
2-ethylhexanoate;tin(2+)
CID 23616604

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexanoate;bis(manganese(3+));bis(1,4,7-trimethyl-1,4,7-triazonane);diacetate?
The IUPAC name of 2-ethylhexanoate;bis(manganese(3+));bis(1,4,7-trimethyl-1,4,7-triazonane);diacetate (CID 138394549) is 2-ethylhexanoate;bis(manganese(3+));bis(1,4,7-trimethyl-1,4,7-triazonane);diacetate.
What is the SMILES notation for 2-ethylhexanoate;bis(manganese(3+));bis(1,4,7-trimethyl-1,4,7-triazonane);diacetate?
The canonical SMILES for 2-ethylhexanoate;bis(manganese(3+));bis(1,4,7-trimethyl-1,4,7-triazonane);diacetate is CC(=O)[O-].CC(=O)[O-].CCCCC(CC)C(=O)[O-].CN1CCN(C)CCN(C)CC1.CN1CCN(C)CCN(C)CC1.[Mn+3].[Mn+3].
What is the InChIKey of 2-ethylhexanoate;bis(manganese(3+));bis(1,4,7-trimethyl-1,4,7-triazonane);diacetate?
The InChIKey is OXAFVGOCLCXTCA-UHFFFAOYSA-K. The full InChI is InChI=1S/2C9H21N3.C8H16O2.2C2H4O2.2Mn/c2*1-10-4-6-11(2)8-9-12(3)7-5-10;1-3-5-6-7(4-2)8(9)10;2*1-2(3)4;;/h2*4-9H2,1-3H3;7H,3-6H2,1-2H3,(H,9,10);2*1H3,(H,3,4);;/q;;;;;2*+3/p-3.
What are the key properties of 2-ethylhexanoate;bis(manganese(3+));bis(1,4,7-trimethyl-1,4,7-triazonane);diacetate?
2-ethylhexanoate;bis(manganese(3+));bis(1,4,7-trimethyl-1,4,7-triazonane);diacetate has a molecular weight of 713.75 g/mol, XLogP of -1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanoate;bis(manganese(3+));bis(1,4,7-trimethyl-1,4,7-triazonane);diacetate is sourced from PubChem (CID 138394549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).