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

C35H46Cl3FeN3 — CID 173243597

IUPAC1-[4-chloro-6-[C-methyl-N-(4-methyl-2,6-dipropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2,6-dipropylphenyl)ethanimine;iron(2+);dichloride
SMILESCCCc1cc(C)cc(CCC)c1/N=C(\C)c1cc(Cl)cc(/C(C)=N/c2c(CCC)cc(C)cc2CCC)n1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C35H46ClN3.2ClH.Fe/c1-9-13-27-17-23(5)18-28(14-10-2)34(27)37-25(7)32-21-31(36)22-33(39-32)26(8)38-35-29(15-11-3)19-24(6)20-30(35)16-12-4;;;/h17-22H,9-16H2,1-8H3;2*1H;/q;;;+2/p-2/b37-25+,38-26+;;;
InChIKeyYBENCLQVGODHTH-PUFQMEASSA-L
MW670.98 g/mol
LogP4.45
Rot. Bonds12

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

1-[4-chloro-6-[C-methyl-N-(4-methyl-2,6-dipropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2,6-dipropylphenyl)ethanimine;iron(2+);dichloride (PubChem CID 173243597) has the molecular formula C35H46Cl3FeN3 and a molecular weight of 670.98 g/mol. Its IUPAC name is 1-[4-chloro-6-[C-methyl-N-(4-methyl-2,6-dipropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2,6-dipropylphenyl)ethanimine;iron(2+);dichloride.

Molecular Properties

Compound Name1-[4-chloro-6-[C-methyl-N-(4-methyl-2,6-dipropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2,6-dipropylphenyl)ethanimine;iron(2+);dichloride
PubChem CID173243597
Molecular FormulaC35H46Cl3FeN3
Molecular Weight670.98 g/mol
Exact Mass669.21
IUPAC Name1-[4-chloro-6-[C-methyl-N-(4-methyl-2,6-dipropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2,6-dipropylphenyl)ethanimine;iron(2+);dichloride
SMILESCCCc1cc(C)cc(CCC)c1/N=C(\C)c1cc(Cl)cc(/C(C)=N/c2c(CCC)cc(C)cc2CCC)n1.[Cl-].[Cl-].[Fe+2]
InChIInChI=1S/C35H46ClN3.2ClH.Fe/c1-9-13-27-17-23(5)18-28(14-10-2)34(27)37-25(7)32-21-31(36)22-33(39-32)26(8)38-35-29(15-11-3)19-24(6)20-30(35)16-12-4;;;/h17-22H,9-16H2,1-8H3;2*1H;/q;;;+2/p-2/b37-25+,38-26+;;;
InChIKeyYBENCLQVGODHTH-PUFQMEASSA-L
XLogP4.45
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.98
LogP ≤ 54.45
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 1-[4-chloro-6-[C-methyl-N-(4-methyl-2,6-dipropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2,6-dipropylphenyl)ethanimine;iron(2+);dichloride?
The IUPAC name of 1-[4-chloro-6-[C-methyl-N-(4-methyl-2,6-dipropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2,6-dipropylphenyl)ethanimine;iron(2+);dichloride (CID 173243597) is 1-[4-chloro-6-[C-methyl-N-(4-methyl-2,6-dipropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2,6-dipropylphenyl)ethanimine;iron(2+);dichloride.
What is the SMILES notation for 1-[4-chloro-6-[C-methyl-N-(4-methyl-2,6-dipropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2,6-dipropylphenyl)ethanimine;iron(2+);dichloride?
The canonical SMILES for 1-[4-chloro-6-[C-methyl-N-(4-methyl-2,6-dipropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2,6-dipropylphenyl)ethanimine;iron(2+);dichloride is CCCc1cc(C)cc(CCC)c1/N=C(\C)c1cc(Cl)cc(/C(C)=N/c2c(CCC)cc(C)cc2CCC)n1.[Cl-].[Cl-].[Fe+2].
What is the InChIKey of 1-[4-chloro-6-[C-methyl-N-(4-methyl-2,6-dipropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2,6-dipropylphenyl)ethanimine;iron(2+);dichloride?
The InChIKey is YBENCLQVGODHTH-PUFQMEASSA-L. The full InChI is InChI=1S/C35H46ClN3.2ClH.Fe/c1-9-13-27-17-23(5)18-28(14-10-2)34(27)37-25(7)32-21-31(36)22-33(39-32)26(8)38-35-29(15-11-3)19-24(6)20-30(35)16-12-4;;;/h17-22H,9-16H2,1-8H3;2*1H;/q;;;+2/p-2/b37-25+,38-26+;;;.
What are the key properties of 1-[4-chloro-6-[C-methyl-N-(4-methyl-2,6-dipropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2,6-dipropylphenyl)ethanimine;iron(2+);dichloride?
1-[4-chloro-6-[C-methyl-N-(4-methyl-2,6-dipropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2,6-dipropylphenyl)ethanimine;iron(2+);dichloride has a molecular weight of 670.98 g/mol, XLogP of 4.45, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[C-methyl-N-(4-methyl-2,6-dipropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2,6-dipropylphenyl)ethanimine;iron(2+);dichloride is sourced from PubChem (CID 173243597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).