tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate

C48H63Cl2FeN9O8 — CID 139168313

IUPACtris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate
SMILESCCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.CCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.CCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/3C16H21N3.2ClHO4.Fe/c3*1-3-4-11-19-12-10-17-16(19)13-18-14(2)15-8-6-5-7-9-15;2*2-1(3,4)5;/h3*5-10,12-14H,3-4,11H2,1-2H3;2*(H,2,3,4,5);/q;;;;;+2/p-2/b3*18-13+;;;/t3*14-;;;/m000.../s1
InChIKeyPGDXXSLERMZJLE-IIEHFVSJSA-L
MW1020.84 g/mol
LogP2.08
Rot. Bonds18

About tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate

tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate (PubChem CID 139168313) has the molecular formula C48H63Cl2FeN9O8 and a molecular weight of 1020.84 g/mol. Its IUPAC name is tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate.

Molecular Properties

Compound Nametris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate
PubChem CID139168313
Molecular FormulaC48H63Cl2FeN9O8
Molecular Weight1020.84 g/mol
Exact Mass1019.35
IUPAC Nametris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate
SMILESCCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.CCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.CCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/3C16H21N3.2ClHO4.Fe/c3*1-3-4-11-19-12-10-17-16(19)13-18-14(2)15-8-6-5-7-9-15;2*2-1(3,4)5;/h3*5-10,12-14H,3-4,11H2,1-2H3;2*(H,2,3,4,5);/q;;;;;+2/p-2/b3*18-13+;;;/t3*14-;;;/m000.../s1
InChIKeyPGDXXSLERMZJLE-IIEHFVSJSA-L
XLogP2.08
TPSA275.02 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.84
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-[[(2S)-2-(1-methylimidazol-2-yl)pyrrolidin-1-yl]methyl]imidazole
CID 97254329
1-Methyl-3-[[4-[tris[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]phenyl]methyl]imidazol-1-ium tetrachloride
CID 177648235
Bis(1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);tetrahydrate
CID 139060553
rac-(OC-6-33)-Bis[2-(N-benzyliminomethyl-kappaN)-1H-imidazol-1-ido-kappaN^1^]bis(ethylamido)titanium(IV)
CID 139080998
Hexakis(1-benzyl-1H-imidazole-kappaN^3^)manganese(II) bis(perchlorate)
CID 139081431
Disilver;bis(1-[[2-(imidazol-1-ylmethyl)phenyl]methyl]imidazole);diperchlorate
CID 139129858
bis(acetonitrile);bis(iron(2+));hexakis(1-(1-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);tetraperchlorate
CID 139157064
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
Tetrakis(1-benzylimidazole);cobalt(2+);cyanoiminomethylideneazanide
CID 139168555
tris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate
CID 139170267
tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);ditetrafluoroborate
CID 139170852

Frequently Asked Questions

What is the IUPAC name of tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate?
The IUPAC name of tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate (CID 139168313) is tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate.
What is the SMILES notation for tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate?
The canonical SMILES for tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate is CCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.CCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.CCCCn1ccnc1/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-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate?
The InChIKey is PGDXXSLERMZJLE-IIEHFVSJSA-L. The full InChI is InChI=1S/3C16H21N3.2ClHO4.Fe/c3*1-3-4-11-19-12-10-17-16(19)13-18-14(2)15-8-6-5-7-9-15;2*2-1(3,4)5;/h3*5-10,12-14H,3-4,11H2,1-2H3;2*(H,2,3,4,5);/q;;;;;+2/p-2/b3*18-13+;;;/t3*14-;;;/m000.../s1.
What are the key properties of tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate?
tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate has a molecular weight of 1020.84 g/mol, XLogP of 2.08, 18 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-(1-butylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);iron(2+);diperchlorate is sourced from PubChem (CID 139168313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).