2,4,4-trimethyl-6-piperazin-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-piperazin-1-ylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

C48H68N4O2 — CID 146341387

IUPAC2,4,4-trimethyl-6-piperazin-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-piperazin-1-ylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
SMILESCC1=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(N3CCNCC3)CC2(C)C)C(C)(C)CC(N2CCNCC2)C1=O
InChIInChI=1S/C48H68N4O2/c1-35(17-13-19-37(3)21-23-41-39(5)45(53)43(33-47(41,7)8)51-29-25-49-26-30-51)15-11-12-16-36(2)18-14-20-38(4)22-24-42-40(6)46(54)44(34-48(42,9)10)52-31-27-50-28-32-52/h11-24,43-44,49-50H,25-34H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,35-15+,36-16+,37-19+,38-20+
InChIKeyZTOLNIJRGQFGBT-SZFNEOAGSA-N
MW733.10 g/mol
LogP8.73
Rot. Bonds12

About 2,4,4-trimethyl-6-piperazin-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-piperazin-1-ylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one

2,4,4-trimethyl-6-piperazin-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-piperazin-1-ylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (PubChem CID 146341387) has the molecular formula C48H68N4O2 and a molecular weight of 733.10 g/mol. Its IUPAC name is 2,4,4-trimethyl-6-piperazin-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-piperazin-1-ylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,4,4-trimethyl-6-piperazin-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-piperazin-1-ylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
PubChem CID146341387
Molecular FormulaC48H68N4O2
Molecular Weight733.10 g/mol
Exact Mass732.53
IUPAC Name2,4,4-trimethyl-6-piperazin-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-piperazin-1-ylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
SMILESCC1=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(N3CCNCC3)CC2(C)C)C(C)(C)CC(N2CCNCC2)C1=O
InChIInChI=1S/C48H68N4O2/c1-35(17-13-19-37(3)21-23-41-39(5)45(53)43(33-47(41,7)8)51-29-25-49-26-30-51)15-11-12-16-36(2)18-14-20-38(4)22-24-42-40(6)46(54)44(34-48(42,9)10)52-31-27-50-28-32-52/h11-24,43-44,49-50H,25-34H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,35-15+,36-16+,37-19+,38-20+
InChIKeyZTOLNIJRGQFGBT-SZFNEOAGSA-N
XLogP8.73
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.10
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4,4-trimethyl-6-piperazin-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-piperazin-1-ylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-6-piperazin-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-piperazin-1-ylcyclohexen-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-piperazin-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-piperazin-1-ylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one (CID 146341387) is 2,4,4-trimethyl-6-piperazin-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-piperazin-1-ylcyclohexen-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-piperazin-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-piperazin-1-ylcyclohexen-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-piperazin-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-piperazin-1-ylcyclohexen-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(N3CCNCC3)CC2(C)C)C(C)(C)CC(N2CCNCC2)C1=O.
What is the InChIKey of 2,4,4-trimethyl-6-piperazin-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-piperazin-1-ylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?
The InChIKey is ZTOLNIJRGQFGBT-SZFNEOAGSA-N. The full InChI is InChI=1S/C48H68N4O2/c1-35(17-13-19-37(3)21-23-41-39(5)45(53)43(33-47(41,7)8)51-29-25-49-26-30-51)15-11-12-16-36(2)18-14-20-38(4)22-24-42-40(6)46(54)44(34-48(42,9)10)52-31-27-50-28-32-52/h11-24,43-44,49-50H,25-34H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,35-15+,36-16+,37-19+,38-20+.
What are the key properties of 2,4,4-trimethyl-6-piperazin-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-piperazin-1-ylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one?
2,4,4-trimethyl-6-piperazin-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-piperazin-1-ylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one has a molecular weight of 733.10 g/mol, XLogP of 8.73, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-6-piperazin-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-piperazin-1-ylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 146341387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).