cobalt(2+);bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate

C32H38B2CoF8N6O4 — CID 139167525

IUPACcobalt(2+);bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate
SMILESCOC(=O)CCN(Cc1ccccn1)Cc1ccccn1.COC(=O)CCN(Cc1ccccn1)Cc1ccccn1.F[B-](F)(F)F.F[B-](F)(F)F.[Co+2]
InChIInChI=1S/2C16H19N3O2.2BF4.Co/c2*1-21-16(20)8-11-19(12-14-6-2-4-9-17-14)13-15-7-3-5-10-18-15;2*2-1(3,4)5;/h2*2-7,9-10H,8,11-13H2,1H3;;;/q;;2*-1;+2
InChIKeyBKVAXKDTABSPEY-UHFFFAOYSA-N
MW803.24 g/mol
LogP6.68
Rot. Bonds14

About cobalt(2+);bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate

cobalt(2+);bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate (PubChem CID 139167525) has the molecular formula C32H38B2CoF8N6O4 and a molecular weight of 803.24 g/mol. Its IUPAC name is cobalt(2+);bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate.

Molecular Properties

Compound Namecobalt(2+);bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate
PubChem CID139167525
Molecular FormulaC32H38B2CoF8N6O4
Molecular Weight803.24 g/mol
Exact Mass803.23
IUPAC Namecobalt(2+);bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate
SMILESCOC(=O)CCN(Cc1ccccn1)Cc1ccccn1.COC(=O)CCN(Cc1ccccn1)Cc1ccccn1.F[B-](F)(F)F.F[B-](F)(F)F.[Co+2]
InChIInChI=1S/2C16H19N3O2.2BF4.Co/c2*1-21-16(20)8-11-19(12-14-6-2-4-9-17-14)13-15-7-3-5-10-18-15;2*2-1(3,4)5;/h2*2-7,9-10H,8,11-13H2,1H3;;;/q;;2*-1;+2
InChIKeyBKVAXKDTABSPEY-UHFFFAOYSA-N
XLogP6.68
TPSA110.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.24
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis{mu-3-[bis(pyridin-2-ylmethyl)amino]propionato}bis[aquamanganese(II)] bis(trifluoromethandsulfonate) dihydrate
CID 168307963
Acetic acid;bis(acetonitrile);molybdenum;bis(2-pyridin-2-ylpyridine);ditetrafluoroborate
CID 499081
(Acetato-kappa^2^O,O')(methanol-kappaO)[tris(pyridin-2-ylmethyl)amine-kappa^4^N,N',N'',N''']manganese(II) tetraphenylborate
CID 139088605
ZINC;bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate
CID 139167524
Bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);nickel(2+);ditetrafluoroborate
CID 139167526
bis(manganese(2+));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide);diacetate
CID 139179804
[Mn2(adc)(bpta)2(H2O)2]
CID 168345116
[Mn2(adc)(bpta)2(H2O)2].4H2O
CID 168345117
Dioxidanium;bis(acetonitrile);bis(3-[bis(pyridin-2-ylmethyl)amino]propanoate);bis(manganese(2+));diperchlorate
CID 168347146
bis(N,N'-dimethyl-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine);iron;iron(3+);acetate;dihexafluorophosphate;hydrate
CID 176443176
Methyl 3-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]propaneperoxoate
CID 139496437
Bis(acetonitrile);hexafluoroantimony(1-);bis(2-pyridin-2-ylpyridine);bis(rhodium(2+));diacetate
CID 18503509

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate?
The IUPAC name of cobalt(2+);bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate (CID 139167525) is cobalt(2+);bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate.
What is the SMILES notation for cobalt(2+);bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate?
The canonical SMILES for cobalt(2+);bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate is COC(=O)CCN(Cc1ccccn1)Cc1ccccn1.COC(=O)CCN(Cc1ccccn1)Cc1ccccn1.F[B-](F)(F)F.F[B-](F)(F)F.[Co+2].
What is the InChIKey of cobalt(2+);bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate?
The InChIKey is BKVAXKDTABSPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H19N3O2.2BF4.Co/c2*1-21-16(20)8-11-19(12-14-6-2-4-9-17-14)13-15-7-3-5-10-18-15;2*2-1(3,4)5;/h2*2-7,9-10H,8,11-13H2,1H3;;;/q;;2*-1;+2.
What are the key properties of cobalt(2+);bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate?
cobalt(2+);bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate has a molecular weight of 803.24 g/mol, XLogP of 6.68, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);bis(methyl 3-[bis(pyridin-2-ylmethyl)amino]propanoate);ditetrafluoroborate is sourced from PubChem (CID 139167525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).