6-[bis(prop-2-enyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[bis(prop-2-enyl)amino]-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

C52H70N2O2 — CID 146341499

About 6-[bis(prop-2-enyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[bis(prop-2-enyl)amino]-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-[bis(prop-2-enyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[bis(prop-2-enyl)amino]-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 146341499) has the molecular formula C52H70N2O2 and a molecular weight of 755.14 g/mol. Its IUPAC name is 6-[bis(prop-2-enyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[bis(prop-2-enyl)amino]-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 Name: 6-[bis(prop-2-enyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[bis(prop-2-enyl)amino]-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: 146341499
• Molecular Formula: C52H70N2O2
• Molecular Weight: 755.14 g/mol
• Exact Mass: 754.54
• IUPAC Name: 6-[bis(prop-2-enyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[bis(prop-2-enyl)amino]-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
• SMILES: C=CCN(CC=C)C1CC(C)(C)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(N(CC=C)CC=C)CC2(C)C)=C(C)C1=O
• InChI: InChI=1S/C52H70N2O2/c1-15-33-53(34-16-2)47-37-51(11,12)45(43(9)49(47)55)31-29-41(7)27-21-25-39(5)23-19-20-24-40(6)26-22-28-42(8)30-32-46-44(10)50(56)48(38-52(46,13)14)54(35-17-3)36-18-4/h15-32,47-48H,1-4,33-38H2,5-14H3/b20-19+,25-21+,26-22+,31-29+,32-30+,39-23+,40-24+,41-27+,42-28+
• InChIKey: JVBRERFZMXFUPN-MYRMRANASA-N
• XLogP: 12.27
• TPSA: 40.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.14
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[bis(prop-2-enyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[bis(prop-2-enyl)amino]-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-[bis(prop-2-enyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[bis(prop-2-enyl)amino]-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 146341499) is 6-[bis(prop-2-enyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[bis(prop-2-enyl)amino]-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-[bis(prop-2-enyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[bis(prop-2-enyl)amino]-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-[bis(prop-2-enyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[bis(prop-2-enyl)amino]-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 C=CCN(CC=C)C1CC(C)(C)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(N(CC=C)CC=C)CC2(C)C)=C(C)C1=O.

What is the InChIKey of 6-[bis(prop-2-enyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[bis(prop-2-enyl)amino]-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 JVBRERFZMXFUPN-MYRMRANASA-N. The full InChI is InChI=1S/C52H70N2O2/c1-15-33-53(34-16-2)47-37-51(11,12)45(43(9)49(47)55)31-29-41(7)27-21-25-39(5)23-19-20-24-40(6)26-22-28-42(8)30-32-46-44(10)50(56)48(38-52(46,13)14)54(35-17-3)36-18-4/h15-32,47-48H,1-4,33-38H2,5-14H3/b20-19+,25-21+,26-22+,31-29+,32-30+,39-23+,40-24+,41-27+,42-28+.

What are the key properties of 6-[bis(prop-2-enyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[bis(prop-2-enyl)amino]-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-[bis(prop-2-enyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[bis(prop-2-enyl)amino]-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 755.14 g/mol, XLogP of 12.27, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[bis(prop-2-enyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[bis(prop-2-enyl)amino]-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 146341499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).