N-(2,6-dipropylphenyl)-1-[6-[N-(2,6-dipropylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;iron(2+);dichloride

C34H45Cl2FeN3 — CID 173243133

IUPACN-(2,6-dipropylphenyl)-1-[6-[N-(2,6-dipropylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;iron(2+);dichloride
SMILESCCCc1cccc(CCC)c1/N=C(\C)c1cc(C)cc(/C(C)=N/c2c(CCC)cccc2CCC)n1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C34H45N3.2ClH.Fe/c1-8-14-27-18-12-19-28(15-9-2)33(27)35-25(6)31-22-24(5)23-32(37-31)26(7)36-34-29(16-10-3)20-13-21-30(34)17-11-4;;;/h12-13,18-23H,8-11,14-17H2,1-7H3;2*1H;/q;;;+2/p-2/b35-25+,36-26+;;;
InChIKeyASTVTOAHQMHMIU-SZJGHBKBSA-L
MW622.51 g/mol
LogP3.49
Rot. Bonds12

About N-(2,6-dipropylphenyl)-1-[6-[N-(2,6-dipropylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;iron(2+);dichloride

N-(2,6-dipropylphenyl)-1-[6-[N-(2,6-dipropylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;iron(2+);dichloride (PubChem CID 173243133) has the molecular formula C34H45Cl2FeN3 and a molecular weight of 622.51 g/mol. Its IUPAC name is N-(2,6-dipropylphenyl)-1-[6-[N-(2,6-dipropylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;iron(2+);dichloride.

Molecular Properties

Compound NameN-(2,6-dipropylphenyl)-1-[6-[N-(2,6-dipropylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;iron(2+);dichloride
PubChem CID173243133
Molecular FormulaC34H45Cl2FeN3
Molecular Weight622.51 g/mol
Exact Mass621.23
IUPAC NameN-(2,6-dipropylphenyl)-1-[6-[N-(2,6-dipropylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;iron(2+);dichloride
SMILESCCCc1cccc(CCC)c1/N=C(\C)c1cc(C)cc(/C(C)=N/c2c(CCC)cccc2CCC)n1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C34H45N3.2ClH.Fe/c1-8-14-27-18-12-19-28(15-9-2)33(27)35-25(6)31-22-24(5)23-32(37-31)26(7)36-34-29(16-10-3)20-13-21-30(34)17-11-4;;;/h12-13,18-23H,8-11,14-17H2,1-7H3;2*1H;/q;;;+2/p-2/b35-25+,36-26+;;;
InChIKeyASTVTOAHQMHMIU-SZJGHBKBSA-L
XLogP3.49
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dipropylphenyl)-1-[6-[N-(2,6-dipropylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;iron(2+);dichloride?
The IUPAC name of N-(2,6-dipropylphenyl)-1-[6-[N-(2,6-dipropylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;iron(2+);dichloride (CID 173243133) is N-(2,6-dipropylphenyl)-1-[6-[N-(2,6-dipropylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;iron(2+);dichloride.
What is the SMILES notation for N-(2,6-dipropylphenyl)-1-[6-[N-(2,6-dipropylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;iron(2+);dichloride?
The canonical SMILES for N-(2,6-dipropylphenyl)-1-[6-[N-(2,6-dipropylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;iron(2+);dichloride is CCCc1cccc(CCC)c1/N=C(\C)c1cc(C)cc(/C(C)=N/c2c(CCC)cccc2CCC)n1.[Cl-].[Cl-].[Fe+2].
What is the InChIKey of N-(2,6-dipropylphenyl)-1-[6-[N-(2,6-dipropylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;iron(2+);dichloride?
The InChIKey is ASTVTOAHQMHMIU-SZJGHBKBSA-L. The full InChI is InChI=1S/C34H45N3.2ClH.Fe/c1-8-14-27-18-12-19-28(15-9-2)33(27)35-25(6)31-22-24(5)23-32(37-31)26(7)36-34-29(16-10-3)20-13-21-30(34)17-11-4;;;/h12-13,18-23H,8-11,14-17H2,1-7H3;2*1H;/q;;;+2/p-2/b35-25+,36-26+;;;.
What are the key properties of N-(2,6-dipropylphenyl)-1-[6-[N-(2,6-dipropylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;iron(2+);dichloride?
N-(2,6-dipropylphenyl)-1-[6-[N-(2,6-dipropylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;iron(2+);dichloride has a molecular weight of 622.51 g/mol, XLogP of 3.49, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dipropylphenyl)-1-[6-[N-(2,6-dipropylphenyl)-C-methylcarbonimidoyl]-4-methyl-2-pyridinyl]ethanimine;iron(2+);dichloride is sourced from PubChem (CID 173243133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).