6-(azepan-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(azepan-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

C52H74N2O2 — CID 146341433

IUPAC6-(azepan-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(azepan-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
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(N3CCCCCC3)CC2(C)C)C(C)(C)CC(N2CCCCCC2)C1=O
InChIInChI=1S/C52H74N2O2/c1-39(25-21-27-41(3)29-31-45-43(5)49(55)47(37-51(45,7)8)53-33-17-11-12-18-34-53)23-15-16-24-40(2)26-22-28-42(4)30-32-46-44(6)50(56)48(38-52(46,9)10)54-35-19-13-14-20-36-54/h15-16,21-32,47-48H,11-14,17-20,33-38H2,1-10H3/b16-15+,25-21+,26-22+,31-29+,32-30+,39-23+,40-24+,41-27+,42-28+
InChIKeyYSXZHMXSOVNNBC-NEKQPAHJSA-N
MW759.18 g/mol
LogP12.67
Rot. Bonds12

About 6-(azepan-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(azepan-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-(azepan-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(azepan-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 146341433) has the molecular formula C52H74N2O2 and a molecular weight of 759.18 g/mol. Its IUPAC name is 6-(azepan-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(azepan-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-(azepan-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(azepan-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 CID146341433
Molecular FormulaC52H74N2O2
Molecular Weight759.18 g/mol
Exact Mass758.58
IUPAC Name6-(azepan-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(azepan-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
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(N3CCCCCC3)CC2(C)C)C(C)(C)CC(N2CCCCCC2)C1=O
InChIInChI=1S/C52H74N2O2/c1-39(25-21-27-41(3)29-31-45-43(5)49(55)47(37-51(45,7)8)53-33-17-11-12-18-34-53)23-15-16-24-40(2)26-22-28-42(4)30-32-46-44(6)50(56)48(38-52(46,9)10)54-35-19-13-14-20-36-54/h15-16,21-32,47-48H,11-14,17-20,33-38H2,1-10H3/b16-15+,25-21+,26-22+,31-29+,32-30+,39-23+,40-24+,41-27+,42-28+
InChIKeyYSXZHMXSOVNNBC-NEKQPAHJSA-N
XLogP12.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.18
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(azepan-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(azepan-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

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(azepan-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-(azepan-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(azepan-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 146341433) is 6-(azepan-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(azepan-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-(azepan-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(azepan-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-(azepan-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(azepan-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 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(N3CCCCCC3)CC2(C)C)C(C)(C)CC(N2CCCCCC2)C1=O.
What is the InChIKey of 6-(azepan-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(azepan-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 YSXZHMXSOVNNBC-NEKQPAHJSA-N. The full InChI is InChI=1S/C52H74N2O2/c1-39(25-21-27-41(3)29-31-45-43(5)49(55)47(37-51(45,7)8)53-33-17-11-12-18-34-53)23-15-16-24-40(2)26-22-28-42(4)30-32-46-44(6)50(56)48(38-52(46,9)10)54-35-19-13-14-20-36-54/h15-16,21-32,47-48H,11-14,17-20,33-38H2,1-10H3/b16-15+,25-21+,26-22+,31-29+,32-30+,39-23+,40-24+,41-27+,42-28+.
What are the key properties of 6-(azepan-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(azepan-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-(azepan-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(azepan-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 759.18 g/mol, XLogP of 12.67, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(azepan-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 146341433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).