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

C51H69Cl2FeN9O8 — CID 139168315

IUPACiron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);diperchlorate
SMILESCCCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.CCCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.CCCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/3C17H23N3.2ClHO4.Fe/c3*1-3-4-8-12-20-13-11-18-17(20)14-19-15(2)16-9-6-5-7-10-16;2*2-1(3,4)5;/h3*5-7,9-11,13-15H,3-4,8,12H2,1-2H3;2*(H,2,3,4,5);/q;;;;;+2/p-2/b3*19-14+;;;/t3*15-;;;/m000.../s1
InChIKeyGVINOANBXNKIGT-OKCRJAGGSA-L
MW1062.92 g/mol
LogP3.25
Rot. Bonds21

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

iron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);diperchlorate (PubChem CID 139168315) has the molecular formula C51H69Cl2FeN9O8 and a molecular weight of 1062.92 g/mol. Its IUPAC name is iron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);diperchlorate.

Molecular Properties

Compound Nameiron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);diperchlorate
PubChem CID139168315
Molecular FormulaC51H69Cl2FeN9O8
Molecular Weight1062.92 g/mol
Exact Mass1061.40
IUPAC Nameiron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);diperchlorate
SMILESCCCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.CCCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.CCCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/3C17H23N3.2ClHO4.Fe/c3*1-3-4-8-12-20-13-11-18-17(20)14-19-15(2)16-9-6-5-7-10-16;2*2-1(3,4)5;/h3*5-7,9-11,13-15H,3-4,8,12H2,1-2H3;2*(H,2,3,4,5);/q;;;;;+2/p-2/b3*19-14+;;;/t3*15-;;;/m000.../s1
InChIKeyGVINOANBXNKIGT-OKCRJAGGSA-L
XLogP3.25
TPSA275.02 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.92
LogP ≤ 53.25
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

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
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
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 iron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);diperchlorate?
The IUPAC name of iron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);diperchlorate (CID 139168315) is iron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);diperchlorate.
What is the SMILES notation for iron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);diperchlorate?
The canonical SMILES for iron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);diperchlorate is CCCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.CCCCCn1ccnc1/C=N/[C@@H](C)c1ccccc1.CCCCCn1ccnc1/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 iron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);diperchlorate?
The InChIKey is GVINOANBXNKIGT-OKCRJAGGSA-L. The full InChI is InChI=1S/3C17H23N3.2ClHO4.Fe/c3*1-3-4-8-12-20-13-11-18-17(20)14-19-15(2)16-9-6-5-7-10-16;2*2-1(3,4)5;/h3*5-7,9-11,13-15H,3-4,8,12H2,1-2H3;2*(H,2,3,4,5);/q;;;;;+2/p-2/b3*19-14+;;;/t3*15-;;;/m000.../s1.
What are the key properties of iron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);diperchlorate?
iron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);diperchlorate has a molecular weight of 1062.92 g/mol, XLogP of 3.25, 21 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);tris(1-(1-pentylimidazol-2-yl)-N-[(1S)-1-phenylethyl]methanimine);diperchlorate is sourced from PubChem (CID 139168315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).