2-[4-(2,4-dimethylphenyl)-6-[(3E,5Z)-5-methylocta-3,5-dien-1-yn-4-yl]-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol

C41H55N3O4 — CID 163672968

About 2-[4-(2,4-dimethylphenyl)-6-[(3E,5Z)-5-methylocta-3,5-dien-1-yn-4-yl]-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol

2-[4-(2,4-dimethylphenyl)-6-[(3E,5Z)-5-methylocta-3,5-dien-1-yn-4-yl]-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol (PubChem CID 163672968) has the molecular formula C41H55N3O4 and a molecular weight of 653.91 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)-6-[(3E,5Z)-5-methylocta-3,5-dien-1-yn-4-yl]-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol.

Molecular Properties

• Compound Name: 2-[4-(2,4-dimethylphenyl)-6-[(3E,5Z)-5-methylocta-3,5-dien-1-yn-4-yl]-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol
• PubChem CID: 163672968
• Molecular Formula: C41H55N3O4
• Molecular Weight: 653.91 g/mol
• Exact Mass: 653.42
• IUPAC Name: 2-[4-(2,4-dimethylphenyl)-6-[(3E,5Z)-5-methylocta-3,5-dien-1-yn-4-yl]-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol
• SMILES: C#C/C=C(C(\C)=C/CC)/c1nc(-c2ccc(C)cc2C)nc(-c2ccc(OCC(O)COCCCCCCCCCCCC)cc2O)n1
• InChI: InChI=1S/C41H55N3O4/c1-7-10-11-12-13-14-15-16-17-18-25-47-28-33(45)29-48-34-22-24-37(38(46)27-34)41-43-39(35(20-9-3)31(5)19-8-2)42-40(44-41)36-23-21-30(4)26-32(36)6/h3,19-24,26-27,33,45-46H,7-8,10-18,25,28-29H2,1-2,4-6H3/b31-19-,35-20+
• InChIKey: JEEKMQLIZGXIQQ-JHOHBCTOSA-N
• XLogP: 9.58
• TPSA: 97.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.91
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)-6-[(3E,5Z)-5-methylocta-3,5-dien-1-yn-4-yl]-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol?

The IUPAC name of 2-[4-(2,4-dimethylphenyl)-6-[(3E,5Z)-5-methylocta-3,5-dien-1-yn-4-yl]-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol (CID 163672968) is 2-[4-(2,4-dimethylphenyl)-6-[(3E,5Z)-5-methylocta-3,5-dien-1-yn-4-yl]-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol.

What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)-6-[(3E,5Z)-5-methylocta-3,5-dien-1-yn-4-yl]-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol?

The canonical SMILES for 2-[4-(2,4-dimethylphenyl)-6-[(3E,5Z)-5-methylocta-3,5-dien-1-yn-4-yl]-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol is C#C/C=C(C(\C)=C/CC)/c1nc(-c2ccc(C)cc2C)nc(-c2ccc(OCC(O)COCCCCCCCCCCCC)cc2O)n1.

What is the InChIKey of 2-[4-(2,4-dimethylphenyl)-6-[(3E,5Z)-5-methylocta-3,5-dien-1-yn-4-yl]-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol?

The InChIKey is JEEKMQLIZGXIQQ-JHOHBCTOSA-N. The full InChI is InChI=1S/C41H55N3O4/c1-7-10-11-12-13-14-15-16-17-18-25-47-28-33(45)29-48-34-22-24-37(38(46)27-34)41-43-39(35(20-9-3)31(5)19-8-2)42-40(44-41)36-23-21-30(4)26-32(36)6/h3,19-24,26-27,33,45-46H,7-8,10-18,25,28-29H2,1-2,4-6H3/b31-19-,35-20+.

What are the key properties of 2-[4-(2,4-dimethylphenyl)-6-[(3E,5Z)-5-methylocta-3,5-dien-1-yn-4-yl]-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol?

2-[4-(2,4-dimethylphenyl)-6-[(3E,5Z)-5-methylocta-3,5-dien-1-yn-4-yl]-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol has a molecular weight of 653.91 g/mol, XLogP of 9.58, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,4-dimethylphenyl)-6-[(3E,5Z)-5-methylocta-3,5-dien-1-yn-4-yl]-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol is sourced from PubChem (CID 163672968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).