dizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate

C30H30N6O4Zn2 — CID 139041447

IUPACdizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate
SMILESC[C@H](NCc1ccccc1[O-])c1ccccn1.C[C@H](NCc1ccccc1[O-])c1ccccn1.N#C[O-].N#C[O-].[Zn+2].[Zn+2]
InChIInChI=1S/2C14H16N2O.2CHNO.2Zn/c2*1-11(13-7-4-5-9-15-13)16-10-12-6-2-3-8-14(12)17;2*2-1-3;;/h2*2-9,11,16-17H,10H2,1H3;2*3H;;/q;;;;2*+2/p-4/t2*11-;;;;/m00..../s1
InChIKeyAPOQWUVCXDYZAR-YKDOHQSKSA-J
MW669.39 g/mol
LogP1.66
Rot. Bonds8

About dizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate

dizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate (PubChem CID 139041447) has the molecular formula C30H30N6O4Zn2 and a molecular weight of 669.39 g/mol. Its IUPAC name is dizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate.

Molecular Properties

Compound Namedizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate
PubChem CID139041447
Molecular FormulaC30H30N6O4Zn2
Molecular Weight669.39 g/mol
Exact Mass666.09
IUPAC Namedizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate
SMILESC[C@H](NCc1ccccc1[O-])c1ccccn1.C[C@H](NCc1ccccc1[O-])c1ccccn1.N#C[O-].N#C[O-].[Zn+2].[Zn+2]
InChIInChI=1S/2C14H16N2O.2CHNO.2Zn/c2*1-11(13-7-4-5-9-15-13)16-10-12-6-2-3-8-14(12)17;2*2-1-3;;/h2*2-9,11,16-17H,10H2,1H3;2*3H;;/q;;;;2*+2/p-4/t2*11-;;;;/m00..../s1
InChIKeyAPOQWUVCXDYZAR-YKDOHQSKSA-J
XLogP1.66
TPSA189.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate
CID 139041445
dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate
CID 139041446
oxo (N,N'-bis(2-hydroxybenzyl)-N-(methyl)-N'-(pyridylmethyl)-1,3-propanodiamine)-vanadium (IV) hemihydrate
CID 139057303
Dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate);diperchlorate
CID 139057719
Bis{mu-2-[(2-oxidobenzylidene)aminomethyl]phenolato-kappa^3^O,N,O'}bis[(pyridine-kappaN)zinc(II)]
CID 139074202
Di-mu-perchlorato-bis{mu-2-[(2-pyridyl)methylaminomethyl]phenolato)dicopper(II) acetonitrile disolvate
CID 139077077
Bis[mu-2-(2-pyridylmethylaminomethyl)phenolato]-kappa^4^N,N',O:O; kappa^4^O:N,N',O-bis[(thiocyanato-kappaN)copper(II)]
CID 139077263
[N,N'-Bis(2-oxidobenzyl-kappaO)-N,N'-bis(pyridin-2-ylmethyl-kappaN)ethylenediamine-kappa^2^N,N'](nitrato-kappa^2^O,O')terbium(III)
CID 139087184
ZINC;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate
CID 139126773
Chloroform;bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);nickel(2+)
CID 139126774
ZINC;acetonitrile;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate
CID 139131609
Dicopper;bis(2-[[methyl-[3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenolate);ditetrafluoroborate
CID 139134421

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate?
The IUPAC name of dizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate (CID 139041447) is dizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate.
What is the SMILES notation for dizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate?
The canonical SMILES for dizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate is C[C@H](NCc1ccccc1[O-])c1ccccn1.C[C@H](NCc1ccccc1[O-])c1ccccn1.N#C[O-].N#C[O-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate?
The InChIKey is APOQWUVCXDYZAR-YKDOHQSKSA-J. The full InChI is InChI=1S/2C14H16N2O.2CHNO.2Zn/c2*1-11(13-7-4-5-9-15-13)16-10-12-6-2-3-8-14(12)17;2*2-1-3;;/h2*2-9,11,16-17H,10H2,1H3;2*3H;;/q;;;;2*+2/p-4/t2*11-;;;;/m00..../s1.
What are the key properties of dizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate?
dizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate has a molecular weight of 669.39 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate is sourced from PubChem (CID 139041447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).