hexakis(N-ethyl-2-(pyridin-2-ylmethylideneamino)ethanamine);tris(nickel(2+));hexaperchlorate

C60H90Cl6N18Ni3O24 — CID 139072541

IUPAChexakis(N-ethyl-2-(pyridin-2-ylmethylideneamino)ethanamine);tris(nickel(2+));hexaperchlorate
SMILESCCNCC/N=C/c1ccccn1.CCNCC/N=C/c1ccccn1.CCNCC/N=C/c1ccccn1.CCNCC/N=C/c1ccccn1.CCNCC/N=C/c1ccccn1.CCNCC/N=C/c1ccccn1.[Ni+2].[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/6C10H15N3.6ClHO4.3Ni/c6*1-2-11-7-8-12-9-10-5-3-4-6-13-10;6*2-1(3,4)5;;;/h6*3-6,9,11H,2,7-8H2,1H3;6*(H,2,3,4,5);;;/q;;;;;;;;;;;;3*+2/p-6/b6*12-9+;;;;;;;;;
InChIKeyPWWUWDVFMYWXJD-GGMYGYKCSA-H
MW1836.28 g/mol
LogP-21.88
Rot. Bonds30

About hexakis(N-ethyl-2-(pyridin-2-ylmethylideneamino)ethanamine);tris(nickel(2+));hexaperchlorate

hexakis(N-ethyl-2-(pyridin-2-ylmethylideneamino)ethanamine);tris(nickel(2+));hexaperchlorate (PubChem CID 139072541) has the molecular formula C60H90Cl6N18Ni3O24 and a molecular weight of 1836.28 g/mol. Its IUPAC name is hexakis(N-ethyl-2-(pyridin-2-ylmethylideneamino)ethanamine);tris(nickel(2+));hexaperchlorate.

Molecular Properties

Compound Namehexakis(N-ethyl-2-(pyridin-2-ylmethylideneamino)ethanamine);tris(nickel(2+));hexaperchlorate
PubChem CID139072541
Molecular FormulaC60H90Cl6N18Ni3O24
Molecular Weight1836.28 g/mol
Exact Mass1830.26
IUPAC Namehexakis(N-ethyl-2-(pyridin-2-ylmethylideneamino)ethanamine);tris(nickel(2+));hexaperchlorate
SMILESCCNCC/N=C/c1ccccn1.CCNCC/N=C/c1ccccn1.CCNCC/N=C/c1ccccn1.CCNCC/N=C/c1ccccn1.CCNCC/N=C/c1ccccn1.CCNCC/N=C/c1ccccn1.[Ni+2].[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/6C10H15N3.6ClHO4.3Ni/c6*1-2-11-7-8-12-9-10-5-3-4-6-13-10;6*2-1(3,4)5;;;/h6*3-6,9,11H,2,7-8H2,1H3;6*(H,2,3,4,5);;;/q;;;;;;;;;;;;3*+2/p-6/b6*12-9+;;;;;;;;;
InChIKeyPWWUWDVFMYWXJD-GGMYGYKCSA-H
XLogP-21.88
TPSA777.12 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds30
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001836.28
LogP ≤ 5-21.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Tetrakis(bis(pyridin-2-ylmethyl)azanide);bis(iron(2+))
CID 139115232
Dicopper;octakis(pyridin-4-amine);bis(2-pyridin-2-ylpyridine);tetraperchlorate;hydrate
CID 139041411
dizinc;bis(N'-[(Z)-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]amino]-6-pyridin-2-ylpyridine-2-carboximidamide);tetraperchlorate
CID 139045230
bis(N'-[(Z)-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]amino]-6-pyridin-2-ylpyridine-2-carboximidamide);bis(manganese(2+));tetraperchlorate
CID 139045232
bis(2-N',6-N'-bis[(Z)-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]amino]pyridine-2,6-dicarboximidamide);manganese;manganese(2+);tetraperchlorate
CID 139045236
bis(6-N'-[(Z)-[amino-[6-[(Z)-N'-[(Z)-[amino-[6-[(Z)-N'-[(Z)-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]amino]carbamimidoyl]-2-pyridinyl]methylidene]amino]carbamimidoyl]-2-pyridinyl]methylidene]amino]-2-N'-[(Z)-[amino-(6-pyridin-2-yl-2-pyridinyl)methylidene]amino]pyridine-2,6-dicarboximidamide);pentakis(manganese(2+));decaperchlorate
CID 139045238
Cu-tpbn
CID 139048259
tetracopper;bis(3-(pyrrol-1-id-2-ylmethylideneamino)-N-[[6-[[3-(pyrrol-1-id-2-ylmethylideneamino)propylamino]methyl]-2-pyridinyl]methyl]propan-1-amine);tetraisothiocyanate
CID 139054422
mu-oxo-bis[bis(2,2'-bipyridine-kappa^2^N,N')(sulfato-kappaO)iron(III)] undecahydrate
CID 139059937
mu-oxo-bis[bis(2,2'-bipyridine-kappa^2^N,N')(sulfato-kappaO)iron(III)] pentadecahydrate
CID 139059938
Pentakis(2,6-dipyridin-2-ylpyridine);pentakis(lead(2+));decaperchlorate
CID 139060571
Di-mu-oxido-bis{bis[N,N'-bis(2-pyridylpyridyl)ethane-1,2-diamine]manganese(III,IV)} tris(perchlorate) hexahydrate
CID 139060783

Frequently Asked Questions

What is the IUPAC name of hexakis(N-ethyl-2-(pyridin-2-ylmethylideneamino)ethanamine);tris(nickel(2+));hexaperchlorate?
The IUPAC name of hexakis(N-ethyl-2-(pyridin-2-ylmethylideneamino)ethanamine);tris(nickel(2+));hexaperchlorate (CID 139072541) is hexakis(N-ethyl-2-(pyridin-2-ylmethylideneamino)ethanamine);tris(nickel(2+));hexaperchlorate.
What is the SMILES notation for hexakis(N-ethyl-2-(pyridin-2-ylmethylideneamino)ethanamine);tris(nickel(2+));hexaperchlorate?
The canonical SMILES for hexakis(N-ethyl-2-(pyridin-2-ylmethylideneamino)ethanamine);tris(nickel(2+));hexaperchlorate is CCNCC/N=C/c1ccccn1.CCNCC/N=C/c1ccccn1.CCNCC/N=C/c1ccccn1.CCNCC/N=C/c1ccccn1.CCNCC/N=C/c1ccccn1.CCNCC/N=C/c1ccccn1.[Ni+2].[Ni+2].[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of hexakis(N-ethyl-2-(pyridin-2-ylmethylideneamino)ethanamine);tris(nickel(2+));hexaperchlorate?
The InChIKey is PWWUWDVFMYWXJD-GGMYGYKCSA-H. The full InChI is InChI=1S/6C10H15N3.6ClHO4.3Ni/c6*1-2-11-7-8-12-9-10-5-3-4-6-13-10;6*2-1(3,4)5;;;/h6*3-6,9,11H,2,7-8H2,1H3;6*(H,2,3,4,5);;;/q;;;;;;;;;;;;3*+2/p-6/b6*12-9+;;;;;;;;;.
What are the key properties of hexakis(N-ethyl-2-(pyridin-2-ylmethylideneamino)ethanamine);tris(nickel(2+));hexaperchlorate?
hexakis(N-ethyl-2-(pyridin-2-ylmethylideneamino)ethanamine);tris(nickel(2+));hexaperchlorate has a molecular weight of 1836.28 g/mol, XLogP of -21.88, 30 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(N-ethyl-2-(pyridin-2-ylmethylideneamino)ethanamine);tris(nickel(2+));hexaperchlorate is sourced from PubChem (CID 139072541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).