(2E,6E,10E)-1-[3-(diethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one

C29H50N2O — CID 21297965

About (2E,6E,10E)-1-[3-(diethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one

(2E,6E,10E)-1-[3-(diethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one (PubChem CID 21297965) has the molecular formula C29H50N2O and a molecular weight of 442.73 g/mol. Its IUPAC name is (2E,6E,10E)-1-[3-(diethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one.

Molecular Properties

• Compound Name: (2E,6E,10E)-1-[3-(diethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one
• PubChem CID: 21297965
• Molecular Formula: C29H50N2O
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.39
• IUPAC Name: (2E,6E,10E)-1-[3-(diethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one
• SMILES: CCN(CC)C1CCCN(C(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1
• InChI: InChI=1S/C29H50N2O/c1-8-30(9-2)28-20-13-21-31(23-28)29(32)22-27(7)19-12-18-26(6)17-11-16-25(5)15-10-14-24(3)4/h14,16,18,22,28H,8-13,15,17,19-21,23H2,1-7H3/b25-16+,26-18+,27-22+
• InChIKey: ZEWBQFONRSILSV-UYWSHKLTSA-N
• XLogP: 7.46
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.73
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E)-1-[3-(diethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one?

The IUPAC name of (2E,6E,10E)-1-[3-(diethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one (CID 21297965) is (2E,6E,10E)-1-[3-(diethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one.

What is the SMILES notation for (2E,6E,10E)-1-[3-(diethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one?

The canonical SMILES for (2E,6E,10E)-1-[3-(diethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one is CCN(CC)C1CCCN(C(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1.

What is the InChIKey of (2E,6E,10E)-1-[3-(diethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one?

The InChIKey is ZEWBQFONRSILSV-UYWSHKLTSA-N. The full InChI is InChI=1S/C29H50N2O/c1-8-30(9-2)28-20-13-21-31(23-28)29(32)22-27(7)19-12-18-26(6)17-11-16-25(5)15-10-14-24(3)4/h14,16,18,22,28H,8-13,15,17,19-21,23H2,1-7H3/b25-16+,26-18+,27-22+.

What are the key properties of (2E,6E,10E)-1-[3-(diethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one?

(2E,6E,10E)-1-[3-(diethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one has a molecular weight of 442.73 g/mol, XLogP of 7.46, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,6E,10E)-1-[3-(diethylamino)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one is sourced from PubChem (CID 21297965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).