4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(10-aminodecyl)carbamate;5-ethoxy-4,6,8,19,26-pentazatricyclo[19.2.2.13,7]hexacosa-1(23),3(26),4,6,21,24-hexaen-20-one;methyl 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-1,3,5-triazin-2-yl]methyl]benzoate

C128H196ClN25O18 — CID 160995673

About 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(10-aminodecyl)carbamate;5-ethoxy-4,6,8,19,26-pentazatricyclo[19.2.2.13,7]hexacosa-1(23),3(26),4,6,21,24-hexaen-20-one;methyl 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-1,3,5-triazin-2-yl]methyl]benzoate

4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(10-aminodecyl)carbamate;5-ethoxy-4,6,8,19,26-pentazatricyclo[19.2.2.13,7]hexacosa-1(23),3(26),4,6,21,24-hexaen-20-one;methyl 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-1,3,5-triazin-2-yl]methyl]benzoate (PubChem CID 160995673) has the molecular formula C128H196ClN25O18 and a molecular weight of 2408.59 g/mol. Its IUPAC name is 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(10-aminodecyl)carbamate;5-ethoxy-4,6,8,19,26-pentazatricyclo[19.2.2.13,7]hexacosa-1(23),3(26),4,6,21,24-hexaen-20-one;methyl 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-1,3,5-triazin-2-yl]methyl]benzoate.

Molecular Properties

• Compound Name: 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(10-aminodecyl)carbamate;5-ethoxy-4,6,8,19,26-pentazatricyclo[19.2.2.13,7]hexacosa-1(23),3(26),4,6,21,24-hexaen-20-one;methyl 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-1,3,5-triazin-2-yl]methyl]benzoate
• PubChem CID: 160995673
• Molecular Formula: C128H196ClN25O18
• Molecular Weight: 2408.59 g/mol
• Exact Mass: 2406.49
• IUPAC Name: 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(10-aminodecyl)carbamate;5-ethoxy-4,6,8,19,26-pentazatricyclo[19.2.2.13,7]hexacosa-1(23),3(26),4,6,21,24-hexaen-20-one;methyl 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-1,3,5-triazin-2-yl]methyl]benzoate
• SMILES: CC(C)(C)OC(=O)NCCCCCCCCCCN.CCOc1nc(Cc2ccc(C(=O)O)cc2)nc(NCCCCCCCCCCN)n1.CCOc1nc(Cc2ccc(C(=O)OC)cc2)nc(NCCCCCCCCCCN)n1.CCOc1nc(Cc2ccc(C(=O)OC)cc2)nc(NCCCCCCCCCCNC(=O)OC(C)(C)C)n1.CCOc1nc(Cl)nc(Cc2ccc(C(=O)OC)cc2)n1.CCOc1nc2nc(n1)NCCCCCCCCCCNC(=O)c1ccc(cc1)C2
• InChI: InChI=1S/C29H45N5O5.C24H37N5O3.C23H35N5O3.C23H33N5O2.C15H32N2O2.C14H14ClN3O3/c1-6-38-27-33-24(21-22-15-17-23(18-16-22)25(35)37-5)32-26(34-27)30-19-13-11-9-7-8-10-12-14-20-31-28(36)39-29(2,3)4;1-3-32-24-28-21(18-19-12-14-20(15-13-19)22(30)31-2)27-23(29-24)26-17-11-9-7-5-4-6-8-10-16-25;1-2-31-23-27-20(17-18-11-13-19(14-12-18)21(29)30)26-22(28-23)25-16-10-8-6-4-3-5-7-9-15-24;1-2-30-23-27-20-17-18-11-13-19(14-12-18)21(29)24-15-9-7-5-3-4-6-8-10-16-25-22(26-20)28-23;1-15(2,3)19-14(18)17-13-11-9-7-5-4-6-8-10-12-16;1-3-21-14-17-11(16-13(15)18-14)8-9-4-6-10(7-5-9)12(19)20-2/h15-18H,6-14,19-21H2,1-5H3,(H,31,36)(H,30,32,33,34);12-15H,3-11,16-18,25H2,1-2H3,(H,26,27,28,29);11-14H,2-10,15-17,24H2,1H3,(H,29,30)(H,25,26,27,28);11-14H,2-10,15-17H2,1H3,(H,24,29)(H,25,26,27,28);4-13,16H2,1-3H3,(H,17,18);4-7H,3,8H2,1-2H3
• InChIKey: TVFGEQTWGRWOPV-UHFFFAOYSA-N
• XLogP: 23.92
• TPSA: 587.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 66
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2408.59
LogP ≤ 5	23.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(10-aminodecyl)carbamate;5-ethoxy-4,6,8,19,26-pentazatricyclo[19.2.2.13,7]hexacosa-1(23),3(26),4,6,21,24-hexaen-20-one;methyl 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-1,3,5-triazin-2-yl]methyl]benzoate?

The IUPAC name of 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(10-aminodecyl)carbamate;5-ethoxy-4,6,8,19,26-pentazatricyclo[19.2.2.13,7]hexacosa-1(23),3(26),4,6,21,24-hexaen-20-one;methyl 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-1,3,5-triazin-2-yl]methyl]benzoate (CID 160995673) is 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(10-aminodecyl)carbamate;5-ethoxy-4,6,8,19,26-pentazatricyclo[19.2.2.13,7]hexacosa-1(23),3(26),4,6,21,24-hexaen-20-one;methyl 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-1,3,5-triazin-2-yl]methyl]benzoate.

What is the SMILES notation for 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(10-aminodecyl)carbamate;5-ethoxy-4,6,8,19,26-pentazatricyclo[19.2.2.13,7]hexacosa-1(23),3(26),4,6,21,24-hexaen-20-one;methyl 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-1,3,5-triazin-2-yl]methyl]benzoate?

The canonical SMILES for 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(10-aminodecyl)carbamate;5-ethoxy-4,6,8,19,26-pentazatricyclo[19.2.2.13,7]hexacosa-1(23),3(26),4,6,21,24-hexaen-20-one;methyl 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-1,3,5-triazin-2-yl]methyl]benzoate is CC(C)(C)OC(=O)NCCCCCCCCCCN.CCOc1nc(Cc2ccc(C(=O)O)cc2)nc(NCCCCCCCCCCN)n1.CCOc1nc(Cc2ccc(C(=O)OC)cc2)nc(NCCCCCCCCCCN)n1.CCOc1nc(Cc2ccc(C(=O)OC)cc2)nc(NCCCCCCCCCCNC(=O)OC(C)(C)C)n1.CCOc1nc(Cl)nc(Cc2ccc(C(=O)OC)cc2)n1.CCOc1nc2nc(n1)NCCCCCCCCCCNC(=O)c1ccc(cc1)C2.

What is the InChIKey of 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(10-aminodecyl)carbamate;5-ethoxy-4,6,8,19,26-pentazatricyclo[19.2.2.13,7]hexacosa-1(23),3(26),4,6,21,24-hexaen-20-one;methyl 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-1,3,5-triazin-2-yl]methyl]benzoate?

The InChIKey is TVFGEQTWGRWOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O5.C24H37N5O3.C23H35N5O3.C23H33N5O2.C15H32N2O2.C14H14ClN3O3/c1-6-38-27-33-24(21-22-15-17-23(18-16-22)25(35)37-5)32-26(34-27)30-19-13-11-9-7-8-10-12-14-20-31-28(36)39-29(2,3)4;1-3-32-24-28-21(18-19-12-14-20(15-13-19)22(30)31-2)27-23(29-24)26-17-11-9-7-5-4-6-8-10-16-25;1-2-31-23-27-20(17-18-11-13-19(14-12-18)21(29)30)26-22(28-23)25-16-10-8-6-4-3-5-7-9-15-24;1-2-30-23-27-20-17-18-11-13-19(14-12-18)21(29)24-15-9-7-5-3-4-6-8-10-16-25-22(26-20)28-23;1-15(2,3)19-14(18)17-13-11-9-7-5-4-6-8-10-12-16;1-3-21-14-17-11(16-13(15)18-14)8-9-4-6-10(7-5-9)12(19)20-2/h15-18H,6-14,19-21H2,1-5H3,(H,31,36)(H,30,32,33,34);12-15H,3-11,16-18,25H2,1-2H3,(H,26,27,28,29);11-14H,2-10,15-17,24H2,1H3,(H,29,30)(H,25,26,27,28);11-14H,2-10,15-17H2,1H3,(H,24,29)(H,25,26,27,28);4-13,16H2,1-3H3,(H,17,18);4-7H,3,8H2,1-2H3.

What are the key properties of 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(10-aminodecyl)carbamate;5-ethoxy-4,6,8,19,26-pentazatricyclo[19.2.2.13,7]hexacosa-1(23),3(26),4,6,21,24-hexaen-20-one;methyl 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-1,3,5-triazin-2-yl]methyl]benzoate?

4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(10-aminodecyl)carbamate;5-ethoxy-4,6,8,19,26-pentazatricyclo[19.2.2.13,7]hexacosa-1(23),3(26),4,6,21,24-hexaen-20-one;methyl 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-1,3,5-triazin-2-yl]methyl]benzoate has a molecular weight of 2408.59 g/mol, XLogP of 23.92, 66 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(10-aminodecyl)carbamate;5-ethoxy-4,6,8,19,26-pentazatricyclo[19.2.2.13,7]hexacosa-1(23),3(26),4,6,21,24-hexaen-20-one;methyl 4-[[4-(10-aminodecylamino)-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[10-[(2-methylpropan-2-yl)oxycarbonylamino]decylamino]-1,3,5-triazin-2-yl]methyl]benzoate is sourced from PubChem (CID 160995673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).