[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-(pyrrolidin-1-ium-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidin-1-ium-2-carboxylate

C50H68N2O6+2 — CID 59848563

About [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-(pyrrolidin-1-ium-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidin-1-ium-2-carboxylate

[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-(pyrrolidin-1-ium-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidin-1-ium-2-carboxylate (PubChem CID 59848563) has the molecular formula C50H68N2O6+2 and a molecular weight of 793.10 g/mol. Its IUPAC name is [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-(pyrrolidin-1-ium-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

• Compound Name: [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-(pyrrolidin-1-ium-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidin-1-ium-2-carboxylate
• PubChem CID: 59848563
• Molecular Formula: C50H68N2O6+2
• Molecular Weight: 793.10 g/mol
• Exact Mass: 792.51
• IUPAC Name: [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-(pyrrolidin-1-ium-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidin-1-ium-2-carboxylate
• 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)C3CCC[NH2+]3)CC2(C)C)C(C)(C)CC(OC(=O)C2CCC[NH2+]2)C1=O
• InChI: InChI=1S/C50H66N2O6/c1-33(19-13-21-35(3)25-27-39-37(5)45(53)43(31-49(39,7)8)57-47(55)41-23-15-29-51-41)17-11-12-18-34(2)20-14-22-36(4)26-28-40-38(6)46(54)44(32-50(40,9)10)58-48(56)42-24-16-30-52-42/h11-14,17-22,25-28,41-44,51-52H,15-16,23-24,29-32H2,1-10H3/p+2/b12-11+,19-13+,20-14+,27-25+,28-26+,33-17+,34-18+,35-21+,36-22+
• InChIKey: SGIZLHVCDZDFRD-PCNBXVSISA-P
• XLogP: 7.46
• TPSA: 119.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.10
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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-(pyrrolidin-1-ium-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidin-1-ium-2-carboxylate?

The IUPAC name of [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-(pyrrolidin-1-ium-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidin-1-ium-2-carboxylate (CID 59848563) is [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-(pyrrolidin-1-ium-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidin-1-ium-2-carboxylate.

What is the SMILES notation for [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-(pyrrolidin-1-ium-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidin-1-ium-2-carboxylate?

The canonical SMILES for [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-(pyrrolidin-1-ium-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidin-1-ium-2-carboxylate 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)C3CCC[NH2+]3)CC2(C)C)C(C)(C)CC(OC(=O)C2CCC[NH2+]2)C1=O.

What is the InChIKey of [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-(pyrrolidin-1-ium-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidin-1-ium-2-carboxylate?

The InChIKey is SGIZLHVCDZDFRD-PCNBXVSISA-P. The full InChI is InChI=1S/C50H66N2O6/c1-33(19-13-21-35(3)25-27-39-37(5)45(53)43(31-49(39,7)8)57-47(55)41-23-15-29-51-41)17-11-12-18-34(2)20-14-22-36(4)26-28-40-38(6)46(54)44(32-50(40,9)10)58-48(56)42-24-16-30-52-42/h11-14,17-22,25-28,41-44,51-52H,15-16,23-24,29-32H2,1-10H3/p+2/b12-11+,19-13+,20-14+,27-25+,28-26+,33-17+,34-18+,35-21+,36-22+.

What are the key properties of [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-(pyrrolidin-1-ium-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidin-1-ium-2-carboxylate?

[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-(pyrrolidin-1-ium-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidin-1-ium-2-carboxylate has a molecular weight of 793.10 g/mol, XLogP of 7.46, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [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-(pyrrolidin-1-ium-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 59848563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).