N-[2,6-di(propan-2-yl)phenyl]propan-1-imine;N-[2,6-di(propan-2-yl)phenyl]-3-pyridin-3-ylpropan-1-imine;iron(3+);dichloride

C35H48Cl2FeN3 — CID 173270824

IUPACN-[2,6-di(propan-2-yl)phenyl]propan-1-imine;N-[2,6-di(propan-2-yl)phenyl]-3-pyridin-3-ylpropan-1-imine;iron(3+);dichloride
SMILESCC(C)c1cccc(C(C)C)c1/N=C/CCc1cccnc1.[CH2-]C/C=N/c1c(C(C)C)cccc1C(C)C.[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C20H26N2.C15H22N.2ClH.Fe/c1-15(2)18-10-5-11-19(16(3)4)20(18)22-13-7-9-17-8-6-12-21-14-17;1-6-10-16-15-13(11(2)3)8-7-9-14(15)12(4)5;;;/h5-6,8,10-16H,7,9H2,1-4H3;7-12H,1,6H2,2-5H3;2*1H;/q;-1;;;+3/p-2/b22-13+;16-10+;;;
InChIKeyBZUUMLQNTNEERJ-VIQFNCEYSA-L
MW637.54 g/mol
LogP4.53
Rot. Bonds10

About N-[2,6-di(propan-2-yl)phenyl]propan-1-imine;N-[2,6-di(propan-2-yl)phenyl]-3-pyridin-3-ylpropan-1-imine;iron(3+);dichloride

N-[2,6-di(propan-2-yl)phenyl]propan-1-imine;N-[2,6-di(propan-2-yl)phenyl]-3-pyridin-3-ylpropan-1-imine;iron(3+);dichloride (PubChem CID 173270824) has the molecular formula C35H48Cl2FeN3 and a molecular weight of 637.54 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]propan-1-imine;N-[2,6-di(propan-2-yl)phenyl]-3-pyridin-3-ylpropan-1-imine;iron(3+);dichloride.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]propan-1-imine;N-[2,6-di(propan-2-yl)phenyl]-3-pyridin-3-ylpropan-1-imine;iron(3+);dichloride
PubChem CID173270824
Molecular FormulaC35H48Cl2FeN3
Molecular Weight637.54 g/mol
Exact Mass636.26
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]propan-1-imine;N-[2,6-di(propan-2-yl)phenyl]-3-pyridin-3-ylpropan-1-imine;iron(3+);dichloride
SMILESCC(C)c1cccc(C(C)C)c1/N=C/CCc1cccnc1.[CH2-]C/C=N/c1c(C(C)C)cccc1C(C)C.[Cl-].[Cl-].[Fe+3]
InChIInChI=1S/C20H26N2.C15H22N.2ClH.Fe/c1-15(2)18-10-5-11-19(16(3)4)20(18)22-13-7-9-17-8-6-12-21-14-17;1-6-10-16-15-13(11(2)3)8-7-9-14(15)12(4)5;;;/h5-6,8,10-16H,7,9H2,1-4H3;7-12H,1,6H2,2-5H3;2*1H;/q;-1;;;+3/p-2/b22-13+;16-10+;;;
InChIKeyBZUUMLQNTNEERJ-VIQFNCEYSA-L
XLogP4.53
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.54
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]ethanimine;N-[2,6-di(propan-2-yl)phenyl]-2-pyridin-3-ylethanimine;iron;dihydrochloride
CID 173063551
N-[2,6-di(propan-2-yl)phenyl]-2-pyrazin-2-ylethanimine;nickel
CID 87878712
3-[4-methyl-5-(4-propan-2-ylphenyl)pent-3-enyl]pyridine
CID 57285100
(Z)-N-methoxy-3-methyl-12-pyridin-3-yldodecan-1-imine
CID 15735875
5-cyclopropyl-2-propan-2-yl-1-(2-pyridin-3-ylethyl)piperazine
CID 64933236
1-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]ethanamine;dihydrochloride
CID 119920848
N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-3-ylethanimine
CID 20639667
iron(3+);2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)ethanimine;N-(2,4,6-trimethylphenyl)ethanimine;dichloride
CID 173275760
3-(5-methylhexyl)pyridine
CID 54316004
3-(2-pyrrolidin-1-ylethyl)pyridine
CID 23273673
6-methyl-1-pyridin-3-ylheptan-3-amine
CID 105127244
(5S)-5-[(2S)-butan-2-yl]-3-(2-pyridin-3-ylethyl)imidazolidine-2,4-dione
CID 136580804

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]propan-1-imine;N-[2,6-di(propan-2-yl)phenyl]-3-pyridin-3-ylpropan-1-imine;iron(3+);dichloride?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]propan-1-imine;N-[2,6-di(propan-2-yl)phenyl]-3-pyridin-3-ylpropan-1-imine;iron(3+);dichloride (CID 173270824) is N-[2,6-di(propan-2-yl)phenyl]propan-1-imine;N-[2,6-di(propan-2-yl)phenyl]-3-pyridin-3-ylpropan-1-imine;iron(3+);dichloride.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]propan-1-imine;N-[2,6-di(propan-2-yl)phenyl]-3-pyridin-3-ylpropan-1-imine;iron(3+);dichloride?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]propan-1-imine;N-[2,6-di(propan-2-yl)phenyl]-3-pyridin-3-ylpropan-1-imine;iron(3+);dichloride is CC(C)c1cccc(C(C)C)c1/N=C/CCc1cccnc1.[CH2-]C/C=N/c1c(C(C)C)cccc1C(C)C.[Cl-].[Cl-].[Fe+3].
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]propan-1-imine;N-[2,6-di(propan-2-yl)phenyl]-3-pyridin-3-ylpropan-1-imine;iron(3+);dichloride?
The InChIKey is BZUUMLQNTNEERJ-VIQFNCEYSA-L. The full InChI is InChI=1S/C20H26N2.C15H22N.2ClH.Fe/c1-15(2)18-10-5-11-19(16(3)4)20(18)22-13-7-9-17-8-6-12-21-14-17;1-6-10-16-15-13(11(2)3)8-7-9-14(15)12(4)5;;;/h5-6,8,10-16H,7,9H2,1-4H3;7-12H,1,6H2,2-5H3;2*1H;/q;-1;;;+3/p-2/b22-13+;16-10+;;;.
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]propan-1-imine;N-[2,6-di(propan-2-yl)phenyl]-3-pyridin-3-ylpropan-1-imine;iron(3+);dichloride?
N-[2,6-di(propan-2-yl)phenyl]propan-1-imine;N-[2,6-di(propan-2-yl)phenyl]-3-pyridin-3-ylpropan-1-imine;iron(3+);dichloride has a molecular weight of 637.54 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]propan-1-imine;N-[2,6-di(propan-2-yl)phenyl]-3-pyridin-3-ylpropan-1-imine;iron(3+);dichloride is sourced from PubChem (CID 173270824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).