N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride

C31H39Cl2N3V — CID 173243023

IUPACN-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride
SMILESCCc1cc(C)cc(CC)c1/N=C(\C)c1cccc(/C(C)=N/c2c(CC)cc(C)cc2CC)n1.[Cl-].[Cl-].[V+2]
InChIInChI=1S/C31H39N3.2ClH.V/c1-9-24-16-20(5)17-25(10-2)30(24)32-22(7)28-14-13-15-29(34-28)23(8)33-31-26(11-3)18-21(6)19-27(31)12-4;;;/h13-19H,9-12H2,1-8H3;2*1H;/q;;;+2/p-2/b32-22+,33-23+;;;
InChIKeyQGDCYRPWWRLMHC-YBWNPHJNSA-L
MW575.52 g/mol
LogP2.23
Rot. Bonds8

About N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride

N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride (PubChem CID 173243023) has the molecular formula C31H39Cl2N3V and a molecular weight of 575.52 g/mol. Its IUPAC name is N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride.

Molecular Properties

Compound NameN-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride
PubChem CID173243023
Molecular FormulaC31H39Cl2N3V
Molecular Weight575.52 g/mol
Exact Mass574.20
IUPAC NameN-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride
SMILESCCc1cc(C)cc(CC)c1/N=C(\C)c1cccc(/C(C)=N/c2c(CC)cc(C)cc2CC)n1.[Cl-].[Cl-].[V+2]
InChIInChI=1S/C31H39N3.2ClH.V/c1-9-24-16-20(5)17-25(10-2)30(24)32-22(7)28-14-13-15-29(34-28)23(8)33-31-26(11-3)18-21(6)19-27(31)12-4;;;/h13-19H,9-12H2,1-8H3;2*1H;/q;;;+2/p-2/b32-22+,33-23+;;;
InChIKeyQGDCYRPWWRLMHC-YBWNPHJNSA-L
XLogP2.23
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.52
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride?
The IUPAC name of N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride (CID 173243023) is N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride.
What is the SMILES notation for N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride?
The canonical SMILES for N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride is CCc1cc(C)cc(CC)c1/N=C(\C)c1cccc(/C(C)=N/c2c(CC)cc(C)cc2CC)n1.[Cl-].[Cl-].[V+2].
What is the InChIKey of N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride?
The InChIKey is QGDCYRPWWRLMHC-YBWNPHJNSA-L. The full InChI is InChI=1S/C31H39N3.2ClH.V/c1-9-24-16-20(5)17-25(10-2)30(24)32-22(7)28-14-13-15-29(34-28)23(8)33-31-26(11-3)18-21(6)19-27(31)12-4;;;/h13-19H,9-12H2,1-8H3;2*1H;/q;;;+2/p-2/b32-22+,33-23+;;;.
What are the key properties of N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride?
N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride has a molecular weight of 575.52 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethyl-4-methylphenyl)-1-[6-[N-(2,6-diethyl-4-methylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;vanadium(2+);dichloride is sourced from PubChem (CID 173243023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).