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

C50H72N4O2 — CID 146341430

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

2,4,4-trimethyl-6-(4-methylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-methylpiperazin-1-yl)-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (PubChem CID 146341430) has the molecular formula C50H72N4O2 and a molecular weight of 761.15 g/mol. Its IUPAC name is 2,4,4-trimethyl-6-(4-methylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-methylpiperazin-1-yl)-3-oxocyclohexen-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-methylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-methylpiperazin-1-yl)-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
• PubChem CID: 146341430
• Molecular Formula: C50H72N4O2
• Molecular Weight: 761.15 g/mol
• Exact Mass: 760.57
• IUPAC Name: 2,4,4-trimethyl-6-(4-methylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-methylpiperazin-1-yl)-3-oxocyclohexen-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(C)CC3)CC2(C)C)C(C)(C)CC(N2CCN(C)CC2)C1=O
• InChI: InChI=1S/C50H72N4O2/c1-37(19-15-21-39(3)23-25-43-41(5)47(55)45(35-49(43,7)8)53-31-27-51(11)28-32-53)17-13-14-18-38(2)20-16-22-40(4)24-26-44-42(6)48(56)46(36-50(44,9)10)54-33-29-52(12)30-34-54/h13-26,45-46H,27-36H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,37-17+,38-18+,39-21+,40-22+
• InChIKey: VZIOCEAACWWLLJ-LAKQWCLXSA-N
• XLogP: 9.42
• TPSA: 47.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.15
LogP ≤ 5	9.42
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-methylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-methylpiperazin-1-yl)-3-oxocyclohexen-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-methylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-methylpiperazin-1-yl)-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (CID 146341430) is 2,4,4-trimethyl-6-(4-methylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-methylpiperazin-1-yl)-3-oxocyclohexen-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-methylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-methylpiperazin-1-yl)-3-oxocyclohexen-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-methylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-methylpiperazin-1-yl)-3-oxocyclohexen-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(C)CC3)CC2(C)C)C(C)(C)CC(N2CCN(C)CC2)C1=O.

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

The InChIKey is VZIOCEAACWWLLJ-LAKQWCLXSA-N. The full InChI is InChI=1S/C50H72N4O2/c1-37(19-15-21-39(3)23-25-43-41(5)47(55)45(35-49(43,7)8)53-31-27-51(11)28-32-53)17-13-14-18-38(2)20-16-22-40(4)24-26-44-42(6)48(56)46(36-50(44,9)10)54-33-29-52(12)30-34-54/h13-26,45-46H,27-36H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,37-17+,38-18+,39-21+,40-22+.

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

2,4,4-trimethyl-6-(4-methylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-methylpiperazin-1-yl)-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one has a molecular weight of 761.15 g/mol, XLogP of 9.42, 12 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-methylpiperazin-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-methylpiperazin-1-yl)-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 146341430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).