1-(3,5-dioctylphenyl)-N-[(1R,2R)-2-[(3,5-dioctylphenyl)methylideneamino]cyclohexyl]methanimine

C52H86N2 — CID 102009313

IUPAC1-(3,5-dioctylphenyl)-N-[(1R,2R)-2-[(3,5-dioctylphenyl)methylideneamino]cyclohexyl]methanimine
SMILESCCCCCCCCc1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(CCCCCCCC)cc(CCCCCCCC)c2)cc(CCCCCCCC)c1
InChIInChI=1S/C52H86N2/c1-5-9-13-17-21-25-31-45-37-46(32-26-22-18-14-10-6-2)40-49(39-45)43-53-51-35-29-30-36-52(51)54-44-50-41-47(33-27-23-19-15-11-7-3)38-48(42-50)34-28-24-20-16-12-8-4/h37-44,51-52H,5-36H2,1-4H3/b53-43+,54-44+/t51-,52-/m1/s1
InChIKeyIQYNPJYJJKLYMW-KMDFTUILSA-N
MW739.27 g/mol
LogP16.15
Rot. Bonds32

About 1-(3,5-dioctylphenyl)-N-[(1R,2R)-2-[(3,5-dioctylphenyl)methylideneamino]cyclohexyl]methanimine

1-(3,5-dioctylphenyl)-N-[(1R,2R)-2-[(3,5-dioctylphenyl)methylideneamino]cyclohexyl]methanimine (PubChem CID 102009313) has the molecular formula C52H86N2 and a molecular weight of 739.27 g/mol. Its IUPAC name is 1-(3,5-dioctylphenyl)-N-[(1R,2R)-2-[(3,5-dioctylphenyl)methylideneamino]cyclohexyl]methanimine.

Molecular Properties

Compound Name1-(3,5-dioctylphenyl)-N-[(1R,2R)-2-[(3,5-dioctylphenyl)methylideneamino]cyclohexyl]methanimine
PubChem CID102009313
Molecular FormulaC52H86N2
Molecular Weight739.27 g/mol
Exact Mass738.68
IUPAC Name1-(3,5-dioctylphenyl)-N-[(1R,2R)-2-[(3,5-dioctylphenyl)methylideneamino]cyclohexyl]methanimine
SMILESCCCCCCCCc1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(CCCCCCCC)cc(CCCCCCCC)c2)cc(CCCCCCCC)c1
InChIInChI=1S/C52H86N2/c1-5-9-13-17-21-25-31-45-37-46(32-26-22-18-14-10-6-2)40-49(39-45)43-53-51-35-29-30-36-52(51)54-44-50-41-47(33-27-23-19-15-11-7-3)38-48(42-50)34-28-24-20-16-12-8-4/h37-44,51-52H,5-36H2,1-4H3/b53-43+,54-44+/t51-,52-/m1/s1
InChIKeyIQYNPJYJJKLYMW-KMDFTUILSA-N
XLogP16.15
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.27
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dioctylphenyl)-N-[(1R,2R)-2-[(3,5-dioctylphenyl)methylideneamino]cyclohexyl]methanimine?
The IUPAC name of 1-(3,5-dioctylphenyl)-N-[(1R,2R)-2-[(3,5-dioctylphenyl)methylideneamino]cyclohexyl]methanimine (CID 102009313) is 1-(3,5-dioctylphenyl)-N-[(1R,2R)-2-[(3,5-dioctylphenyl)methylideneamino]cyclohexyl]methanimine.
What is the SMILES notation for 1-(3,5-dioctylphenyl)-N-[(1R,2R)-2-[(3,5-dioctylphenyl)methylideneamino]cyclohexyl]methanimine?
The canonical SMILES for 1-(3,5-dioctylphenyl)-N-[(1R,2R)-2-[(3,5-dioctylphenyl)methylideneamino]cyclohexyl]methanimine is CCCCCCCCc1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(CCCCCCCC)cc(CCCCCCCC)c2)cc(CCCCCCCC)c1.
What is the InChIKey of 1-(3,5-dioctylphenyl)-N-[(1R,2R)-2-[(3,5-dioctylphenyl)methylideneamino]cyclohexyl]methanimine?
The InChIKey is IQYNPJYJJKLYMW-KMDFTUILSA-N. The full InChI is InChI=1S/C52H86N2/c1-5-9-13-17-21-25-31-45-37-46(32-26-22-18-14-10-6-2)40-49(39-45)43-53-51-35-29-30-36-52(51)54-44-50-41-47(33-27-23-19-15-11-7-3)38-48(42-50)34-28-24-20-16-12-8-4/h37-44,51-52H,5-36H2,1-4H3/b53-43+,54-44+/t51-,52-/m1/s1.
What are the key properties of 1-(3,5-dioctylphenyl)-N-[(1R,2R)-2-[(3,5-dioctylphenyl)methylideneamino]cyclohexyl]methanimine?
1-(3,5-dioctylphenyl)-N-[(1R,2R)-2-[(3,5-dioctylphenyl)methylideneamino]cyclohexyl]methanimine has a molecular weight of 739.27 g/mol, XLogP of 16.15, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dioctylphenyl)-N-[(1R,2R)-2-[(3,5-dioctylphenyl)methylideneamino]cyclohexyl]methanimine is sourced from PubChem (CID 102009313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).