tris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate

C57H81Cl2FeN9O8 — CID 139170267

IUPACtris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate
SMILESCCCCCCn1cc(C)nc1/C=N/[C@H](C)c1ccccc1.CCCCCCn1cc(C)nc1/C=N/[C@H](C)c1ccccc1.CCCCCCn1cc(C)nc1/C=N/[C@H](C)c1ccccc1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/3C19H27N3.2ClHO4.Fe/c3*1-4-5-6-10-13-22-15-16(2)21-19(22)14-20-17(3)18-11-8-7-9-12-18;2*2-1(3,4)5;/h3*7-9,11-12,14-15,17H,4-6,10,13H2,1-3H3;2*(H,2,3,4,5);/q;;;;;+2/p-2/b3*20-14+;;;/t3*17-;;;/m111.../s1
InChIKeyCJYBIOXUKWIWKG-PNKCZZLFSA-L
MW1147.08 g/mol
LogP5.34
Rot. Bonds24

About tris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate

tris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate (PubChem CID 139170267) has the molecular formula C57H81Cl2FeN9O8 and a molecular weight of 1147.08 g/mol. Its IUPAC name is tris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate.

Molecular Properties

Compound Nametris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate
PubChem CID139170267
Molecular FormulaC57H81Cl2FeN9O8
Molecular Weight1147.08 g/mol
Exact Mass1145.49
IUPAC Nametris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate
SMILESCCCCCCn1cc(C)nc1/C=N/[C@H](C)c1ccccc1.CCCCCCn1cc(C)nc1/C=N/[C@H](C)c1ccccc1.CCCCCCn1cc(C)nc1/C=N/[C@H](C)c1ccccc1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/3C19H27N3.2ClHO4.Fe/c3*1-4-5-6-10-13-22-15-16(2)21-19(22)14-20-17(3)18-11-8-7-9-12-18;2*2-1(3,4)5;/h3*7-9,11-12,14-15,17H,4-6,10,13H2,1-3H3;2*(H,2,3,4,5);/q;;;;;+2/p-2/b3*20-14+;;;/t3*17-;;;/m111.../s1
InChIKeyCJYBIOXUKWIWKG-PNKCZZLFSA-L
XLogP5.34
TPSA275.02 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.08
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

1H-Imidazo(1,2-a)pyridin-4-ium, 1,1'-hexamethylenebis(2-phenyl-5,6,7,8-tetrahydro-, diperchlorate
CID 13318868
1-(1-methyl-2-phenylimidazol-4-yl)-N,N-bis[(1-methyl-2-phenylimidazol-4-yl)methyl]methanamine
CID 91018154
methanol;nickel(2+);2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;diperchlorate
CID 139134155
bis(acetonitrile);bis(iron(2+));hexakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);tetraperchlorate
CID 139157064
tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate
CID 139168313
iron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);diperchlorate
CID 139168314
iron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);diperchlorate
CID 139168315
tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate
CID 139170852
tris(iron(2+));nonakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);(2R)-2-methylpentanedinitrile;hexaperchlorate
CID 139200881
(C29H29N5)2Fe2(OH)2(ClO4)2
CID 168302834
copper;copper(1+);[C-(1-cyclohexyl-3-cyclohexylimidazol-1-ium-2-yl)-N-(4-methylphenyl)carbonimidoyl]-(4-methylphenyl)azanide;bis([C-(1,3-dicyclohexylimidazol-1-ium-2-yl)-N-(4-methylphenyl)carbonimidoyl]-(4-methylphenyl)azanide);bis(tetraphenylboranuide)
CID 168338551
iron(4+);bis(N-methyl-2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethanamine);diperchlorate
CID 168344043

Frequently Asked Questions

What is the IUPAC name of tris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate?
The IUPAC name of tris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate (CID 139170267) is tris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate.
What is the SMILES notation for tris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate?
The canonical SMILES for tris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate is CCCCCCn1cc(C)nc1/C=N/[C@H](C)c1ccccc1.CCCCCCn1cc(C)nc1/C=N/[C@H](C)c1ccccc1.CCCCCCn1cc(C)nc1/C=N/[C@H](C)c1ccccc1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of tris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate?
The InChIKey is CJYBIOXUKWIWKG-PNKCZZLFSA-L. The full InChI is InChI=1S/3C19H27N3.2ClHO4.Fe/c3*1-4-5-6-10-13-22-15-16(2)21-19(22)14-20-17(3)18-11-8-7-9-12-18;2*2-1(3,4)5;/h3*7-9,11-12,14-15,17H,4-6,10,13H2,1-3H3;2*(H,2,3,4,5);/q;;;;;+2/p-2/b3*20-14+;;;/t3*17-;;;/m111.../s1.
What are the key properties of tris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate?
tris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate has a molecular weight of 1147.08 g/mol, XLogP of 5.34, 24 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate is sourced from PubChem (CID 139170267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).