2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phthalazine-1,4-dione

C29H40N2O2 — CID 164623585

About 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phthalazine-1,4-dione

2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phthalazine-1,4-dione (PubChem CID 164623585) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phthalazine-1,4-dione.

Molecular Properties

• Compound Name: 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phthalazine-1,4-dione
• PubChem CID: 164623585
• Molecular Formula: C29H40N2O2
• Molecular Weight: 448.65 g/mol
• Exact Mass: 448.31
• IUPAC Name: 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phthalazine-1,4-dione
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cn1c(=O)c2ccccc2c(=O)n1C
• InChI: InChI=1S/C29H40N2O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31)6/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+
• InChIKey: KNNOOGIOJJDRMN-GHDNBGIDSA-N
• XLogP: 6.85
• TPSA: 44.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.65
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phthalazine-1,4-dione?

The IUPAC name of 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phthalazine-1,4-dione (CID 164623585) is 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phthalazine-1,4-dione.

What is the SMILES notation for 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phthalazine-1,4-dione?

The canonical SMILES for 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phthalazine-1,4-dione is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cn1c(=O)c2ccccc2c(=O)n1C.

What is the InChIKey of 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phthalazine-1,4-dione?

The InChIKey is KNNOOGIOJJDRMN-GHDNBGIDSA-N. The full InChI is InChI=1S/C29H40N2O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31)6/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+.

What are the key properties of 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phthalazine-1,4-dione?

2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phthalazine-1,4-dione has a molecular weight of 448.65 g/mol, XLogP of 6.85, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phthalazine-1,4-dione is sourced from PubChem (CID 164623585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).