2,4,4-trimethyl-6-(4-phenylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-phenylpiperazin-1-yl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

C60H76N4O2 — CID 146341432

About 2,4,4-trimethyl-6-(4-phenylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-phenylpiperazin-1-yl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

2,4,4-trimethyl-6-(4-phenylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-phenylpiperazin-1-yl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (PubChem CID 146341432) has the molecular formula C60H76N4O2 and a molecular weight of 885.29 g/mol. Its IUPAC name is 2,4,4-trimethyl-6-(4-phenylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-phenylpiperazin-1-yl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2,4,4-trimethyl-6-(4-phenylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-phenylpiperazin-1-yl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
• PubChem CID: 146341432
• Molecular Formula: C60H76N4O2
• Molecular Weight: 885.29 g/mol
• Exact Mass: 884.60
• IUPAC Name: 2,4,4-trimethyl-6-(4-phenylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-phenylpiperazin-1-yl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(N3CCN(c4ccccc4)CC3)CC2(C)C)C(C)(C)CC(N2CCN(c3ccccc3)CC2)C1=O
• InChI: InChI=1S/C60H76N4O2/c1-45(23-19-25-47(3)31-33-53-49(5)57(65)55(43-59(53,7)8)63-39-35-61(36-40-63)51-27-13-11-14-28-51)21-17-18-22-46(2)24-20-26-48(4)32-34-54-50(6)58(66)56(44-60(54,9)10)64-41-37-62(38-42-64)52-29-15-12-16-30-52/h11-34,55-56H,35-44H2,1-10H3/b18-17+,23-19+,24-20+,33-31+,34-32+,45-21+,46-22+,47-25+,48-26+
• InChIKey: TURVWEVCWDOZAQ-RYWWFGSISA-N
• XLogP: 12.57
• TPSA: 47.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.29
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-6-(4-phenylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-phenylpiperazin-1-yl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?

The IUPAC name of 2,4,4-trimethyl-6-(4-phenylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-phenylpiperazin-1-yl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (CID 146341432) is 2,4,4-trimethyl-6-(4-phenylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-phenylpiperazin-1-yl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one.

What is the SMILES notation for 2,4,4-trimethyl-6-(4-phenylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-phenylpiperazin-1-yl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?

The canonical SMILES for 2,4,4-trimethyl-6-(4-phenylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-phenylpiperazin-1-yl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(N3CCN(c4ccccc4)CC3)CC2(C)C)C(C)(C)CC(N2CCN(c3ccccc3)CC2)C1=O.

What is the InChIKey of 2,4,4-trimethyl-6-(4-phenylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-phenylpiperazin-1-yl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?

The InChIKey is TURVWEVCWDOZAQ-RYWWFGSISA-N. The full InChI is InChI=1S/C60H76N4O2/c1-45(23-19-25-47(3)31-33-53-49(5)57(65)55(43-59(53,7)8)63-39-35-61(36-40-63)51-27-13-11-14-28-51)21-17-18-22-46(2)24-20-26-48(4)32-34-54-50(6)58(66)56(44-60(54,9)10)64-41-37-62(38-42-64)52-29-15-12-16-30-52/h11-34,55-56H,35-44H2,1-10H3/b18-17+,23-19+,24-20+,33-31+,34-32+,45-21+,46-22+,47-25+,48-26+.

What are the key properties of 2,4,4-trimethyl-6-(4-phenylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-phenylpiperazin-1-yl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?

2,4,4-trimethyl-6-(4-phenylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-phenylpiperazin-1-yl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one has a molecular weight of 885.29 g/mol, XLogP of 12.57, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,4-trimethyl-6-(4-phenylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-phenylpiperazin-1-yl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 146341432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).