trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride

C50H72Cl2N2O6 — CID 25026993

About trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride

trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride (PubChem CID 25026993) has the molecular formula C50H72Cl2N2O6 and a molecular weight of 868.04 g/mol. Its IUPAC name is trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride.

Molecular Properties

• Compound Name: trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride
• PubChem CID: 25026993
• Molecular Formula: C50H72Cl2N2O6
• Molecular Weight: 868.04 g/mol
• Exact Mass: 866.48
• IUPAC Name: trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride
• 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(OC(=O)C[N+](C)(C)C)CC2(C)C)C(C)(C)CC(OC(=O)C[N+](C)(C)C)C1=O.[Cl-].[Cl-]
• InChI: InChI=1S/C50H72N2O6.2ClH/c1-35(23-19-25-37(3)27-29-41-39(5)47(55)43(31-49(41,7)8)57-45(53)33-51(11,12)13)21-17-18-22-36(2)24-20-26-38(4)28-30-42-40(6)48(56)44(32-50(42,9)10)58-46(54)34-52(14,15)16;;/h17-30,43-44H,31-34H2,1-16H3;2*1H/q+2;;/p-2/b18-17+,23-19+,24-20+,29-27+,30-28+,35-21+,36-22+,37-25+,38-26+
• InChIKey: CGUXLWSYJRZVHK-QINMURBVSA-L
• XLogP: 3.43
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	868.04
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride?

The IUPAC name of trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride (CID 25026993) is trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride.

What is the SMILES notation for trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride?

The canonical SMILES for trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride 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(OC(=O)C[N+](C)(C)C)CC2(C)C)C(C)(C)CC(OC(=O)C[N+](C)(C)C)C1=O.[Cl-].[Cl-].

What is the InChIKey of trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride?

The InChIKey is CGUXLWSYJRZVHK-QINMURBVSA-L. The full InChI is InChI=1S/C50H72N2O6.2ClH/c1-35(23-19-25-37(3)27-29-41-39(5)47(55)43(31-49(41,7)8)57-45(53)33-51(11,12)13)21-17-18-22-36(2)24-20-26-38(4)28-30-42-40(6)48(56)44(32-50(42,9)10)58-46(54)34-52(14,15)16;;/h17-30,43-44H,31-34H2,1-16H3;2*1H/q+2;;/p-2/b18-17+,23-19+,24-20+,29-27+,30-28+,35-21+,36-22+,37-25+,38-26+;;.

What are the key properties of trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride?

trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride has a molecular weight of 868.04 g/mol, XLogP of 3.43, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride is sourced from PubChem (CID 25026993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).