N-[2,6-di(propan-2-yl)phenyl]ethanimine;N-[2,6-di(propan-2-yl)phenyl]-2-pyridin-3-ylethanimine;iron;dihydrochloride

C33H46Cl2FeN3- — CID 173063551

IUPACN-[2,6-di(propan-2-yl)phenyl]ethanimine;N-[2,6-di(propan-2-yl)phenyl]-2-pyridin-3-ylethanimine;iron;dihydrochloride
SMILESCC(C)c1cccc(C(C)C)c1/N=C/Cc1cccnc1.Cl.Cl.[CH2-]/C=N/c1c(C(C)C)cccc1C(C)C.[Fe]
InChIInChI=1S/C19H24N2.C14H20N.2ClH.Fe/c1-14(2)17-8-5-9-18(15(3)4)19(17)21-12-10-16-7-6-11-20-13-16;1-6-15-14-12(10(2)3)8-7-9-13(14)11(4)5;;;/h5-9,11-15H,10H2,1-4H3;6-11H,1H2,2-5H3;2*1H;/q;-1;;;/b21-12+;15-6+;;;
InChIKeyVKQPRZKJFVZWLQ-ZDRVMTJGSA-N
MW611.50 g/mol
LogP10.58
Rot. Bonds8

About N-[2,6-di(propan-2-yl)phenyl]ethanimine;N-[2,6-di(propan-2-yl)phenyl]-2-pyridin-3-ylethanimine;iron;dihydrochloride

N-[2,6-di(propan-2-yl)phenyl]ethanimine;N-[2,6-di(propan-2-yl)phenyl]-2-pyridin-3-ylethanimine;iron;dihydrochloride (PubChem CID 173063551) has the molecular formula C33H46Cl2FeN3- and a molecular weight of 611.50 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]ethanimine;N-[2,6-di(propan-2-yl)phenyl]-2-pyridin-3-ylethanimine;iron;dihydrochloride.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]ethanimine;N-[2,6-di(propan-2-yl)phenyl]-2-pyridin-3-ylethanimine;iron;dihydrochloride
PubChem CID173063551
Molecular FormulaC33H46Cl2FeN3-
Molecular Weight611.50 g/mol
Exact Mass610.24
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]ethanimine;N-[2,6-di(propan-2-yl)phenyl]-2-pyridin-3-ylethanimine;iron;dihydrochloride
SMILESCC(C)c1cccc(C(C)C)c1/N=C/Cc1cccnc1.Cl.Cl.[CH2-]/C=N/c1c(C(C)C)cccc1C(C)C.[Fe]
InChIInChI=1S/C19H24N2.C14H20N.2ClH.Fe/c1-14(2)17-8-5-9-18(15(3)4)19(17)21-12-10-16-7-6-11-20-13-16;1-6-15-14-12(10(2)3)8-7-9-13(14)11(4)5;;;/h5-9,11-15H,10H2,1-4H3;6-11H,1H2,2-5H3;2*1H;/q;-1;;;/b21-12+;15-6+;;;
InChIKeyVKQPRZKJFVZWLQ-ZDRVMTJGSA-N
XLogP10.58
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.50
LogP ≤ 510.58
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]propan-1-imine;N-[2,6-di(propan-2-yl)phenyl]-3-pyridin-3-ylpropan-1-imine;iron(3+);dichloride
CID 173270824
iron(3+);2-pyridin-3-yl-N-(2,4,6-trimethylphenyl)ethanimine;N-(2,4,6-trimethylphenyl)ethanimine;dichloride
CID 173275760
N-[2,6-di(propan-2-yl)phenyl]-2-pyrazin-2-ylethanimine;nickel
CID 87878712
2-[6-[2-[2,6-di(propan-2-yl)phenyl]iminoethyl]-2-pyridinyl]-N-phenylethanimine
CID 126613675
1-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]ethanamine;dihydrochloride
CID 119920848
N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;cobalt
CID 69498606
N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-3-ylethanimine
CID 20639667
3-pyridin-3-ylprop-1-en-1-ol;hydrochloride
CID 67682923
[2,6-di(propan-2-yl)phenyl]iminotantalum
CID 10864957
1-(2-pyridin-3-ylethyl)piperidin-3-ol
CID 63262678
[(E)-2-pyridin-3-ylethylideneamino]thiourea
CID 91937877
N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;dibromonickel
CID 21339155

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]ethanimine;N-[2,6-di(propan-2-yl)phenyl]-2-pyridin-3-ylethanimine;iron;dihydrochloride?
The IUPAC name of 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) is N-[2,6-di(propan-2-yl)phenyl]ethanimine;N-[2,6-di(propan-2-yl)phenyl]-2-pyridin-3-ylethanimine;iron;dihydrochloride.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]ethanimine;N-[2,6-di(propan-2-yl)phenyl]-2-pyridin-3-ylethanimine;iron;dihydrochloride?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]ethanimine;N-[2,6-di(propan-2-yl)phenyl]-2-pyridin-3-ylethanimine;iron;dihydrochloride is CC(C)c1cccc(C(C)C)c1/N=C/Cc1cccnc1.Cl.Cl.[CH2-]/C=N/c1c(C(C)C)cccc1C(C)C.[Fe].
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]ethanimine;N-[2,6-di(propan-2-yl)phenyl]-2-pyridin-3-ylethanimine;iron;dihydrochloride?
The InChIKey is VKQPRZKJFVZWLQ-ZDRVMTJGSA-N. The full InChI is InChI=1S/C19H24N2.C14H20N.2ClH.Fe/c1-14(2)17-8-5-9-18(15(3)4)19(17)21-12-10-16-7-6-11-20-13-16;1-6-15-14-12(10(2)3)8-7-9-13(14)11(4)5;;;/h5-9,11-15H,10H2,1-4H3;6-11H,1H2,2-5H3;2*1H;/q;-1;;;/b21-12+;15-6+;;;.
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]ethanimine;N-[2,6-di(propan-2-yl)phenyl]-2-pyridin-3-ylethanimine;iron;dihydrochloride?
N-[2,6-di(propan-2-yl)phenyl]ethanimine;N-[2,6-di(propan-2-yl)phenyl]-2-pyridin-3-ylethanimine;iron;dihydrochloride has a molecular weight of 611.50 g/mol, XLogP of 10.58, 8 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]ethanimine;N-[2,6-di(propan-2-yl)phenyl]-2-pyridin-3-ylethanimine;iron;dihydrochloride is sourced from PubChem (CID 173063551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).