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

C39H54Cl3CoN3 — CID 173243421

IUPAC1-[4-chloro-6-[C-methyl-N-(2,4,6-tripropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)ethanimine;cobalt(2+);dichloride
SMILESCCCc1cc(CCC)c(/N=C(\C)c2cc(Cl)cc(/C(C)=N/c3c(CCC)cc(CCC)cc3CCC)n2)c(CCC)c1.[Cl-].[Cl-].[Co+2]
InChIInChI=1S/C39H54ClN3.2ClH.Co/c1-9-15-29-21-31(17-11-3)38(32(22-29)18-12-4)41-27(7)36-25-35(40)26-37(43-36)28(8)42-39-33(19-13-5)23-30(16-10-2)24-34(39)20-14-6;;;/h21-26H,9-20H2,1-8H3;2*1H;/q;;;+2/p-2/b41-27+,42-28+;;;
InChIKeyDSJMSPZSKDABGL-FEAVWNQFSA-L
MW730.17 g/mol
LogP5.74
Rot. Bonds16

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

1-[4-chloro-6-[C-methyl-N-(2,4,6-tripropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)ethanimine;cobalt(2+);dichloride (PubChem CID 173243421) has the molecular formula C39H54Cl3CoN3 and a molecular weight of 730.17 g/mol. Its IUPAC name is 1-[4-chloro-6-[C-methyl-N-(2,4,6-tripropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)ethanimine;cobalt(2+);dichloride.

Molecular Properties

Compound Name1-[4-chloro-6-[C-methyl-N-(2,4,6-tripropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)ethanimine;cobalt(2+);dichloride
PubChem CID173243421
Molecular FormulaC39H54Cl3CoN3
Molecular Weight730.17 g/mol
Exact Mass728.27
IUPAC Name1-[4-chloro-6-[C-methyl-N-(2,4,6-tripropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)ethanimine;cobalt(2+);dichloride
SMILESCCCc1cc(CCC)c(/N=C(\C)c2cc(Cl)cc(/C(C)=N/c3c(CCC)cc(CCC)cc3CCC)n2)c(CCC)c1.[Cl-].[Cl-].[Co+2]
InChIInChI=1S/C39H54ClN3.2ClH.Co/c1-9-15-29-21-31(17-11-3)38(32(22-29)18-12-4)41-27(7)36-25-35(40)26-37(43-36)28(8)42-39-33(19-13-5)23-30(16-10-2)24-34(39)20-14-6;;;/h21-26H,9-20H2,1-8H3;2*1H;/q;;;+2/p-2/b41-27+,42-28+;;;
InChIKeyDSJMSPZSKDABGL-FEAVWNQFSA-L
XLogP5.74
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.17
LogP ≤ 55.74
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 1-[4-chloro-6-[C-methyl-N-(2,4,6-tripropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)ethanimine;cobalt(2+);dichloride?
The IUPAC name of 1-[4-chloro-6-[C-methyl-N-(2,4,6-tripropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)ethanimine;cobalt(2+);dichloride (CID 173243421) is 1-[4-chloro-6-[C-methyl-N-(2,4,6-tripropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)ethanimine;cobalt(2+);dichloride.
What is the SMILES notation for 1-[4-chloro-6-[C-methyl-N-(2,4,6-tripropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)ethanimine;cobalt(2+);dichloride?
The canonical SMILES for 1-[4-chloro-6-[C-methyl-N-(2,4,6-tripropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)ethanimine;cobalt(2+);dichloride is CCCc1cc(CCC)c(/N=C(\C)c2cc(Cl)cc(/C(C)=N/c3c(CCC)cc(CCC)cc3CCC)n2)c(CCC)c1.[Cl-].[Cl-].[Co+2].
What is the InChIKey of 1-[4-chloro-6-[C-methyl-N-(2,4,6-tripropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)ethanimine;cobalt(2+);dichloride?
The InChIKey is DSJMSPZSKDABGL-FEAVWNQFSA-L. The full InChI is InChI=1S/C39H54ClN3.2ClH.Co/c1-9-15-29-21-31(17-11-3)38(32(22-29)18-12-4)41-27(7)36-25-35(40)26-37(43-36)28(8)42-39-33(19-13-5)23-30(16-10-2)24-34(39)20-14-6;;;/h21-26H,9-20H2,1-8H3;2*1H;/q;;;+2/p-2/b41-27+,42-28+;;;.
What are the key properties of 1-[4-chloro-6-[C-methyl-N-(2,4,6-tripropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)ethanimine;cobalt(2+);dichloride?
1-[4-chloro-6-[C-methyl-N-(2,4,6-tripropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)ethanimine;cobalt(2+);dichloride has a molecular weight of 730.17 g/mol, XLogP of 5.74, 16 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-(2,4,6-tripropylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2,4,6-tripropylphenyl)ethanimine;cobalt(2+);dichloride is sourced from PubChem (CID 173243421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).