6-(3,5-dimethylpiperidin-1-yl)-3-[18-[4-(3,5-dimethylpiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

C54H78N2O2 — CID 153399581

IUPAC6-(3,5-dimethylpiperidin-1-yl)-3-[18-[4-(3,5-dimethylpiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC(C=CC=C(C)C=CC1=C(C)C(=O)C(N2CC(C)CC(C)C2)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(N2CC(C)CC(C)C2)CC1(C)C
InChIInChI=1S/C54H78N2O2/c1-37(21-17-23-39(3)25-27-47-45(9)51(57)49(31-53(47,11)12)55-33-41(5)29-42(6)34-55)19-15-16-20-38(2)22-18-24-40(4)26-28-48-46(10)52(58)50(32-54(48,13)14)56-35-43(7)30-44(8)36-56/h15-28,41-44,49-50H,29-36H2,1-14H3
InChIKeyNQTXTGSJSMKJRC-UHFFFAOYSA-N
MW787.23 g/mol
LogP12.88
Rot. Bonds12

About 6-(3,5-dimethylpiperidin-1-yl)-3-[18-[4-(3,5-dimethylpiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

6-(3,5-dimethylpiperidin-1-yl)-3-[18-[4-(3,5-dimethylpiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 153399581) has the molecular formula C54H78N2O2 and a molecular weight of 787.23 g/mol. Its IUPAC name is 6-(3,5-dimethylpiperidin-1-yl)-3-[18-[4-(3,5-dimethylpiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-(3,5-dimethylpiperidin-1-yl)-3-[18-[4-(3,5-dimethylpiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID153399581
Molecular FormulaC54H78N2O2
Molecular Weight787.23 g/mol
Exact Mass786.61
IUPAC Name6-(3,5-dimethylpiperidin-1-yl)-3-[18-[4-(3,5-dimethylpiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESCC(C=CC=C(C)C=CC1=C(C)C(=O)C(N2CC(C)CC(C)C2)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(N2CC(C)CC(C)C2)CC1(C)C
InChIInChI=1S/C54H78N2O2/c1-37(21-17-23-39(3)25-27-47-45(9)51(57)49(31-53(47,11)12)55-33-41(5)29-42(6)34-55)19-15-16-20-38(2)22-18-24-40(4)26-28-48-46(10)52(58)50(32-54(48,13)14)56-35-43(7)30-44(8)36-56/h15-28,41-44,49-50H,29-36H2,1-14H3
InChIKeyNQTXTGSJSMKJRC-UHFFFAOYSA-N
XLogP12.88
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.23
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(3,5-dimethylpiperidin-1-yl)-3-[18-[4-(3,5-dimethylpiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpiperidin-1-yl)-3-[18-[4-(3,5-dimethylpiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 6-(3,5-dimethylpiperidin-1-yl)-3-[18-[4-(3,5-dimethylpiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 153399581) is 6-(3,5-dimethylpiperidin-1-yl)-3-[18-[4-(3,5-dimethylpiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 6-(3,5-dimethylpiperidin-1-yl)-3-[18-[4-(3,5-dimethylpiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 6-(3,5-dimethylpiperidin-1-yl)-3-[18-[4-(3,5-dimethylpiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC(C=CC=C(C)C=CC1=C(C)C(=O)C(N2CC(C)CC(C)C2)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(N2CC(C)CC(C)C2)CC1(C)C.
What is the InChIKey of 6-(3,5-dimethylpiperidin-1-yl)-3-[18-[4-(3,5-dimethylpiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is NQTXTGSJSMKJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78N2O2/c1-37(21-17-23-39(3)25-27-47-45(9)51(57)49(31-53(47,11)12)55-33-41(5)29-42(6)34-55)19-15-16-20-38(2)22-18-24-40(4)26-28-48-46(10)52(58)50(32-54(48,13)14)56-35-43(7)30-44(8)36-56/h15-28,41-44,49-50H,29-36H2,1-14H3.
What are the key properties of 6-(3,5-dimethylpiperidin-1-yl)-3-[18-[4-(3,5-dimethylpiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?
6-(3,5-dimethylpiperidin-1-yl)-3-[18-[4-(3,5-dimethylpiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 787.23 g/mol, XLogP of 12.88, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpiperidin-1-yl)-3-[18-[4-(3,5-dimethylpiperidin-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 153399581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).