2-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methyl-4-(5-methylnonan-5-yl)phenol

C42H66N2O2 — CID 158512440

About 2-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methyl-4-(5-methylnonan-5-yl)phenol

2-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methyl-4-(5-methylnonan-5-yl)phenol (PubChem CID 158512440) has the molecular formula C42H66N2O2 and a molecular weight of 631.00 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methyl-4-(5-methylnonan-5-yl)phenol.

Molecular Properties

• Compound Name: 2-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methyl-4-(5-methylnonan-5-yl)phenol
• PubChem CID: 158512440
• Molecular Formula: C42H66N2O2
• Molecular Weight: 631.00 g/mol
• Exact Mass: 630.51
• IUPAC Name: 2-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methyl-4-(5-methylnonan-5-yl)phenol
• SMILES: CCCCC(C)(CCCC)c1cc(C)c(O)c(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(C)(CCCC)CCCC)cc(C)c2O)c1
• InChI: InChI=1S/C42H66N2O2/c1-9-13-21-41(7,22-14-10-2)35-25-31(5)39(45)33(27-35)29-43-37-19-17-18-20-38(37)44-30-34-28-36(26-32(6)40(34)46)42(8,23-15-11-3)24-16-12-4/h25-30,37-38,45-46H,9-24H2,1-8H3/b43-29+,44-30+/t37-,38-/m0/s1
• InChIKey: YJNVUCITSKIGLB-GVRQPKGPSA-N
• XLogP: 11.84
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.00
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methyl-4-(5-methylnonan-5-yl)phenol?

The IUPAC name of 2-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methyl-4-(5-methylnonan-5-yl)phenol (CID 158512440) is 2-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methyl-4-(5-methylnonan-5-yl)phenol.

What is the SMILES notation for 2-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methyl-4-(5-methylnonan-5-yl)phenol?

The canonical SMILES for 2-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methyl-4-(5-methylnonan-5-yl)phenol is CCCCC(C)(CCCC)c1cc(C)c(O)c(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(C(C)(CCCC)CCCC)cc(C)c2O)c1.

What is the InChIKey of 2-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methyl-4-(5-methylnonan-5-yl)phenol?

The InChIKey is YJNVUCITSKIGLB-GVRQPKGPSA-N. The full InChI is InChI=1S/C42H66N2O2/c1-9-13-21-41(7,22-14-10-2)35-25-31(5)39(45)33(27-35)29-43-37-19-17-18-20-38(37)44-30-34-28-36(26-32(6)40(34)46)42(8,23-15-11-3)24-16-12-4/h25-30,37-38,45-46H,9-24H2,1-8H3/b43-29+,44-30+/t37-,38-/m0/s1.

What are the key properties of 2-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methyl-4-(5-methylnonan-5-yl)phenol?

2-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methyl-4-(5-methylnonan-5-yl)phenol has a molecular weight of 631.00 g/mol, XLogP of 11.84, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2S)-2-[[2-hydroxy-3-methyl-5-(5-methylnonan-5-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methyl-4-(5-methylnonan-5-yl)phenol is sourced from PubChem (CID 158512440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).