3-[3-tert-butyl-5-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenyl]propyl-diethyl-methylazanium

C40H64N3O+ — CID 136827369

About 3-[3-tert-butyl-5-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenyl]propyl-diethyl-methylazanium

3-[3-tert-butyl-5-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenyl]propyl-diethyl-methylazanium (PubChem CID 136827369) has the molecular formula C40H64N3O+ and a molecular weight of 602.97 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenyl]propyl-diethyl-methylazanium.

Molecular Properties

• Compound Name: 3-[3-tert-butyl-5-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenyl]propyl-diethyl-methylazanium
• PubChem CID: 136827369
• Molecular Formula: C40H64N3O+
• Molecular Weight: 602.97 g/mol
• Exact Mass: 602.50
• IUPAC Name: 3-[3-tert-butyl-5-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenyl]propyl-diethyl-methylazanium
• SMILES: CC[N+](C)(CC)CCCc1cc(/C=N/C2CCCCC2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc(C(C)(C)C)c1
• InChI: InChI=1S/C40H63N3O/c1-13-43(12,14-2)21-17-18-29-22-30(24-32(23-29)38(3,4)5)27-41-35-19-15-16-20-36(35)42-28-31-25-33(39(6,7)8)26-34(37(31)44)40(9,10)11/h22-28,35-36H,13-21H2,1-12H3/p+1/b41-27+
• InChIKey: NEDPYKXTNKWFPZ-GLNSOGGISA-O
• XLogP: 9.55
• TPSA: 44.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.97
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenyl]propyl-diethyl-methylazanium?

The IUPAC name of 3-[3-tert-butyl-5-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenyl]propyl-diethyl-methylazanium (CID 136827369) is 3-[3-tert-butyl-5-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenyl]propyl-diethyl-methylazanium.

What is the SMILES notation for 3-[3-tert-butyl-5-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenyl]propyl-diethyl-methylazanium?

The canonical SMILES for 3-[3-tert-butyl-5-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenyl]propyl-diethyl-methylazanium is CC[N+](C)(CC)CCCc1cc(/C=N/C2CCCCC2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc(C(C)(C)C)c1.

What is the InChIKey of 3-[3-tert-butyl-5-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenyl]propyl-diethyl-methylazanium?

The InChIKey is NEDPYKXTNKWFPZ-GLNSOGGISA-O. The full InChI is InChI=1S/C40H63N3O/c1-13-43(12,14-2)21-17-18-29-22-30(24-32(23-29)38(3,4)5)27-41-35-19-15-16-20-36(35)42-28-31-25-33(39(6,7)8)26-34(37(31)44)40(9,10)11/h22-28,35-36H,13-21H2,1-12H3/p+1/b41-27+.

What are the key properties of 3-[3-tert-butyl-5-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenyl]propyl-diethyl-methylazanium?

3-[3-tert-butyl-5-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenyl]propyl-diethyl-methylazanium has a molecular weight of 602.97 g/mol, XLogP of 9.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butyl-5-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenyl]propyl-diethyl-methylazanium is sourced from PubChem (CID 136827369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).