(3Z,6Z,9Z,12Z,15Z,18Z)-N-(2-aminoethyl)henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide;2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethyl-trimethylazanium;2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethanesulfinate;S-[2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethyl] ethanethioate;[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononyl] N-[2-(4-oxopentyldisulfanyl)ethyl]carbamate;2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethyl-trimethylazanium

C145H240N9O25S4+ — CID 162141695

About (3Z,6Z,9Z,12Z,15Z,18Z)-N-(2-aminoethyl)henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide;2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethyl-trimethylazanium;2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethanesulfinate;S-[2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethyl] ethanethioate;[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononyl] N-[2-(4-oxopentyldisulfanyl)ethyl]carbamate;2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethyl-trimethylazanium

(3Z,6Z,9Z,12Z,15Z,18Z)-N-(2-aminoethyl)henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide;2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethyl-trimethylazanium;2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethanesulfinate;S-[2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethyl] ethanethioate;[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononyl] N-[2-(4-oxopentyldisulfanyl)ethyl]carbamate;2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethyl-trimethylazanium (PubChem CID 162141695) has the molecular formula C145H240N9O25S4+ and a molecular weight of 2637.82 g/mol. Its IUPAC name is (3Z,6Z,9Z,12Z,15Z,18Z)-N-(2-aminoethyl)henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide;2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethyl-trimethylazanium;2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethanesulfinate;S-[2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethyl] ethanethioate;[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononyl] N-[2-(4-oxopentyldisulfanyl)ethyl]carbamate;2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: (3Z,6Z,9Z,12Z,15Z,18Z)-N-(2-aminoethyl)henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide;2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethyl-trimethylazanium;2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethanesulfinate;S-[2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethyl] ethanethioate;[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononyl] N-[2-(4-oxopentyldisulfanyl)ethyl]carbamate;2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethyl-trimethylazanium
• PubChem CID: 162141695
• Molecular Formula: C145H240N9O25S4+
• Molecular Weight: 2637.82 g/mol
• Exact Mass: 2635.67
• IUPAC Name: (3Z,6Z,9Z,12Z,15Z,18Z)-N-(2-aminoethyl)henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide;2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethyl-trimethylazanium;2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethanesulfinate;S-[2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethyl] ethanethioate;[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononyl] N-[2-(4-oxopentyldisulfanyl)ethyl]carbamate;2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethyl-trimethylazanium
• SMILES: CC(=O)CCCC(=O)[C@H](O)C(C)(C)COC(=O)NCCS(=O)[O-].CC(=O)CCCC(=O)[C@H](O)C(C)(C)COC(=O)NCCSC(C)=O.CC(=O)CCCSSCCNC(=O)OCC(C)(C)[C@@H](O)C(=O)CCCC(C)=O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCN.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC[N+](C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC[N+](C)(C)C
• InChI: InChI=1S/C26H42NO2.C25H42NO2.C23H36N2O.C22H36N2O.C19H33NO6S2.C16H27NO6S.C14H25NO7S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)29-25-24-27(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)28-24-23-26(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)25-22-21-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)24-21-20-23;1-14(21)7-5-9-16(23)17(24)19(3,4)13-26-18(25)20-10-12-28-27-11-6-8-15(2)22;1-11(18)6-5-7-13(20)14(21)16(3,4)10-23-15(22)17-8-9-24-12(2)19;1-10(16)5-4-6-11(17)12(18)14(2,3)9-22-13(19)15-7-8-23(20)21/h6-7,9-10,12-13,15-16,18-19,21-22H,5,8,11,14,17,20,23-25H2,1-4H3;6-7,9-10,12-13,15-16,18-19H,5,8,11,14,17,20-24H2,1-4H3;3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-22,24H2,1H3,(H,25,26);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21,23H2,1H3,(H,24,25);17,24H,5-13H2,1-4H3,(H,20,25);14,21H,5-10H2,1-4H3,(H,17,22);12,18H,4-9H2,1-3H3,(H,15,19)(H,20,21)/q2*+1;;;;;/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-;7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;;;/t;;;;17-;14-;12-/m....000/s1
• InChIKey: LAGXSRIZBDRBSB-QFXDXABTSA-M
• XLogP: 27.81
• TPSA: 515.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 100
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2637.82
LogP ≤ 5	27.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z,9Z,12Z,15Z,18Z)-N-(2-aminoethyl)henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide;2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethyl-trimethylazanium;2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethanesulfinate;S-[2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethyl] ethanethioate;[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononyl] N-[2-(4-oxopentyldisulfanyl)ethyl]carbamate;2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethyl-trimethylazanium?

The IUPAC name of (3Z,6Z,9Z,12Z,15Z,18Z)-N-(2-aminoethyl)henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide;2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethyl-trimethylazanium;2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethanesulfinate;S-[2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethyl] ethanethioate;[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononyl] N-[2-(4-oxopentyldisulfanyl)ethyl]carbamate;2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethyl-trimethylazanium (CID 162141695) is (3Z,6Z,9Z,12Z,15Z,18Z)-N-(2-aminoethyl)henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide;2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethyl-trimethylazanium;2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethanesulfinate;S-[2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethyl] ethanethioate;[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononyl] N-[2-(4-oxopentyldisulfanyl)ethyl]carbamate;2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethyl-trimethylazanium.

What is the SMILES notation for (3Z,6Z,9Z,12Z,15Z,18Z)-N-(2-aminoethyl)henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide;2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethyl-trimethylazanium;2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethanesulfinate;S-[2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethyl] ethanethioate;[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononyl] N-[2-(4-oxopentyldisulfanyl)ethyl]carbamate;2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethyl-trimethylazanium?

The canonical SMILES for (3Z,6Z,9Z,12Z,15Z,18Z)-N-(2-aminoethyl)henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide;2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethyl-trimethylazanium;2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethanesulfinate;S-[2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethyl] ethanethioate;[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononyl] N-[2-(4-oxopentyldisulfanyl)ethyl]carbamate;2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethyl-trimethylazanium is CC(=O)CCCC(=O)[C@H](O)C(C)(C)COC(=O)NCCS(=O)[O-].CC(=O)CCCC(=O)[C@H](O)C(C)(C)COC(=O)NCCSC(C)=O.CC(=O)CCCSSCCNC(=O)OCC(C)(C)[C@@H](O)C(=O)CCCC(C)=O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)NCCN.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC[N+](C)(C)C.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCN.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC[N+](C)(C)C.

What is the InChIKey of (3Z,6Z,9Z,12Z,15Z,18Z)-N-(2-aminoethyl)henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide;2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethyl-trimethylazanium;2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethanesulfinate;S-[2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethyl] ethanethioate;[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononyl] N-[2-(4-oxopentyldisulfanyl)ethyl]carbamate;2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethyl-trimethylazanium?

The InChIKey is LAGXSRIZBDRBSB-QFXDXABTSA-M. The full InChI is InChI=1S/C26H42NO2.C25H42NO2.C23H36N2O.C22H36N2O.C19H33NO6S2.C16H27NO6S.C14H25NO7S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)29-25-24-27(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)28-24-23-26(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)25-22-21-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)24-21-20-23;1-14(21)7-5-9-16(23)17(24)19(3,4)13-26-18(25)20-10-12-28-27-11-6-8-15(2)22;1-11(18)6-5-7-13(20)14(21)16(3,4)10-23-15(22)17-8-9-24-12(2)19;1-10(16)5-4-6-11(17)12(18)14(2,3)9-22-13(19)15-7-8-23(20)21/h6-7,9-10,12-13,15-16,18-19,21-22H,5,8,11,14,17,20,23-25H2,1-4H3;6-7,9-10,12-13,15-16,18-19H,5,8,11,14,17,20-24H2,1-4H3;3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-22,24H2,1H3,(H,25,26);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21,23H2,1H3,(H,24,25);17,24H,5-13H2,1-4H3,(H,20,25);14,21H,5-10H2,1-4H3,(H,17,22);12,18H,4-9H2,1-3H3,(H,15,19)(H,20,21)/q2*+1;;;;;/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-;7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;;;/t;;;;17-;14-;12-/m....000/s1.

What are the key properties of (3Z,6Z,9Z,12Z,15Z,18Z)-N-(2-aminoethyl)henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide;2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethyl-trimethylazanium;2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethanesulfinate;S-[2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethyl] ethanethioate;[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononyl] N-[2-(4-oxopentyldisulfanyl)ethyl]carbamate;2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethyl-trimethylazanium?

(3Z,6Z,9Z,12Z,15Z,18Z)-N-(2-aminoethyl)henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide;2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethyl-trimethylazanium;2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethanesulfinate;S-[2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethyl] ethanethioate;[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononyl] N-[2-(4-oxopentyldisulfanyl)ethyl]carbamate;2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethyl-trimethylazanium has a molecular weight of 2637.82 g/mol, XLogP of 27.81, 100 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6Z,9Z,12Z,15Z,18Z)-N-(2-aminoethyl)henicosa-3,6,9,12,15,18-hexaenamide;(5Z,8Z,11Z,14Z,17Z)-N-(2-aminoethyl)icosa-5,8,11,14,17-pentaenamide;2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethyl-trimethylazanium;2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethanesulfinate;S-[2-[[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononoxy]carbonylamino]ethyl] ethanethioate;[(3R)-3-hydroxy-2,2-dimethyl-4,8-dioxononyl] N-[2-(4-oxopentyldisulfanyl)ethyl]carbamate;2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 162141695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).