(1E,3Z)-5-(2-butan-2-ylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;6-(2,6-dimethylphenyl)-1-ethyl-2H-pyridine;ethane

C39H52N2 — CID 144609492

About (1E,3Z)-5-(2-butan-2-ylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;6-(2,6-dimethylphenyl)-1-ethyl-2H-pyridine;ethane

(1E,3Z)-5-(2-butan-2-ylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;6-(2,6-dimethylphenyl)-1-ethyl-2H-pyridine;ethane (PubChem CID 144609492) has the molecular formula C39H52N2 and a molecular weight of 548.86 g/mol. Its IUPAC name is (1E,3Z)-5-(2-butan-2-ylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;6-(2,6-dimethylphenyl)-1-ethyl-2H-pyridine;ethane.

Molecular Properties

• Compound Name: (1E,3Z)-5-(2-butan-2-ylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;6-(2,6-dimethylphenyl)-1-ethyl-2H-pyridine;ethane
• PubChem CID: 144609492
• Molecular Formula: C39H52N2
• Molecular Weight: 548.86 g/mol
• Exact Mass: 548.41
• IUPAC Name: (1E,3Z)-5-(2-butan-2-ylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;6-(2,6-dimethylphenyl)-1-ethyl-2H-pyridine;ethane
• SMILES: CC.CCC(C)c1ccccc1C/C=C(C)\C(=C/N)c1ccccc1.CCN1CC=CC=C1c1c(C)cccc1C
• InChI: InChI=1S/C22H27N.C15H19N.C2H6/c1-4-17(2)21-13-9-8-12-20(21)15-14-18(3)22(16-23)19-10-6-5-7-11-19;1-4-16-11-6-5-10-14(16)15-12(2)8-7-9-13(15)3;1-2/h5-14,16-17H,4,15,23H2,1-3H3;5-10H,4,11H2,1-3H3;1-2H3/b18-14-,22-16+
• InChIKey: MRMPCBZDXIRPFJ-PIGYIXKISA-N
• XLogP: 10.25
• TPSA: 29.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.86
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-5-(2-butan-2-ylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;6-(2,6-dimethylphenyl)-1-ethyl-2H-pyridine;ethane?

The IUPAC name of (1E,3Z)-5-(2-butan-2-ylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;6-(2,6-dimethylphenyl)-1-ethyl-2H-pyridine;ethane (CID 144609492) is (1E,3Z)-5-(2-butan-2-ylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;6-(2,6-dimethylphenyl)-1-ethyl-2H-pyridine;ethane.

What is the SMILES notation for (1E,3Z)-5-(2-butan-2-ylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;6-(2,6-dimethylphenyl)-1-ethyl-2H-pyridine;ethane?

The canonical SMILES for (1E,3Z)-5-(2-butan-2-ylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;6-(2,6-dimethylphenyl)-1-ethyl-2H-pyridine;ethane is CC.CCC(C)c1ccccc1C/C=C(C)\C(=C/N)c1ccccc1.CCN1CC=CC=C1c1c(C)cccc1C.

What is the InChIKey of (1E,3Z)-5-(2-butan-2-ylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;6-(2,6-dimethylphenyl)-1-ethyl-2H-pyridine;ethane?

The InChIKey is MRMPCBZDXIRPFJ-PIGYIXKISA-N. The full InChI is InChI=1S/C22H27N.C15H19N.C2H6/c1-4-17(2)21-13-9-8-12-20(21)15-14-18(3)22(16-23)19-10-6-5-7-11-19;1-4-16-11-6-5-10-14(16)15-12(2)8-7-9-13(15)3;1-2/h5-14,16-17H,4,15,23H2,1-3H3;5-10H,4,11H2,1-3H3;1-2H3/b18-14-,22-16+;;.

What are the key properties of (1E,3Z)-5-(2-butan-2-ylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;6-(2,6-dimethylphenyl)-1-ethyl-2H-pyridine;ethane?

(1E,3Z)-5-(2-butan-2-ylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;6-(2,6-dimethylphenyl)-1-ethyl-2H-pyridine;ethane has a molecular weight of 548.86 g/mol, XLogP of 10.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3Z)-5-(2-butan-2-ylphenyl)-3-methyl-2-phenylpenta-1,3-dien-1-amine;6-(2,6-dimethylphenyl)-1-ethyl-2H-pyridine;ethane is sourced from PubChem (CID 144609492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).