6-[(4-aminophenyl)methyl]-4-[4-(dibutylamino)butyl]-1H-1,3,5-triazin-2-one;4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;5-[[4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzoyl]amino]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;dodecylazanium;methanesulfonic acid;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione

C176H206Cl8N31O22S2+ — CID 167656789

About 6-[(4-aminophenyl)methyl]-4-[4-(dibutylamino)butyl]-1H-1,3,5-triazin-2-one;4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;5-[[4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzoyl]amino]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;dodecylazanium;methanesulfonic acid;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione

6-[(4-aminophenyl)methyl]-4-[4-(dibutylamino)butyl]-1H-1,3,5-triazin-2-one;4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;5-[[4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzoyl]amino]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;dodecylazanium;methanesulfonic acid;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione (PubChem CID 167656789) has the molecular formula C176H206Cl8N31O22S2+ and a molecular weight of 3455.54 g/mol. Its IUPAC name is 6-[(4-aminophenyl)methyl]-4-[4-(dibutylamino)butyl]-1H-1,3,5-triazin-2-one;4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;5-[[4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzoyl]amino]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;dodecylazanium;methanesulfonic acid;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[(4-aminophenyl)methyl]-4-[4-(dibutylamino)butyl]-1H-1,3,5-triazin-2-one;4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;5-[[4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzoyl]amino]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;dodecylazanium;methanesulfonic acid;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
• PubChem CID: 167656789
• Molecular Formula: C176H206Cl8N31O22S2+
• Molecular Weight: 3455.54 g/mol
• Exact Mass: 3449.29
• IUPAC Name: 6-[(4-aminophenyl)methyl]-4-[4-(dibutylamino)butyl]-1H-1,3,5-triazin-2-one;4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;5-[[4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzoyl]amino]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;dodecylazanium;methanesulfonic acid;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
• SMILES: CCCCCCCCCCCC[NH3+].CCCCN(CCCC)CCCCc1nc(Cc2ccc(N)cc2)[nH]c(=O)n1.CCN(CC)CCCNC(=O)c1cc(NC(=O)c2ccc(/N=N/C(C(C)=O)C(=O)Cc3ccc4c(c3)CC(=O)N4)cc2)cc(C(=O)NCCCN(CC)CC)c1.CCN(CC)CCCNC(=O)c1cc(NC(=O)c2ccc(Nc3nc(Cc4ccccc4)nc(Cc4ccc5c(c4)CC(=O)N5)n3)cc2)cc(C(=O)NCCCN(CC)CC)c1.CS(=O)(=O)O.O=C1Cc2cc(Cc3nc(Cc4ccccc4)nc(Nc4ccc(S(=O)(=O)O)cc4)n3)ccc2N1.O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)C1c1ccc2cccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2n1
• InChI: InChI=1S/C48H58N10O4.C42H54N8O6.C26H6Cl8N2O4.C25H21N5O4S.C22H35N5O.C12H27N.CH4O3S/c1-5-57(6-2)24-12-22-49-45(60)37-29-38(46(61)50-23-13-25-58(7-3)8-4)31-40(30-37)51-47(62)35-17-19-39(20-18-35)52-48-55-42(27-33-14-10-9-11-15-33)54-43(56-48)28-34-16-21-41-36(26-34)32-44(59)53-41;1-6-49(7-2)20-10-18-43-40(54)32-24-33(41(55)44-19-11-21-50(8-3)9-4)26-35(25-32)45-42(56)30-13-15-34(16-14-30)47-48-39(28(5)51)37(52)23-29-12-17-36-31(22-29)27-38(53)46-36;27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29;31-24-15-18-12-17(6-11-21(18)27-24)14-23-28-22(13-16-4-2-1-3-5-16)29-25(30-23)26-19-7-9-20(10-8-19)35(32,33)34;1-3-5-14-27(15-6-4-2)16-8-7-9-20-24-21(26-22(28)25-20)17-18-10-12-19(23)13-11-18;1-2-3-4-5-6-7-8-9-10-11-12-13;1-5(2,3)4/h9-11,14-21,26,29-31H,5-8,12-13,22-25,27-28,32H2,1-4H3,(H,49,60)(H,50,61)(H,51,62)(H,53,59)(H,52,54,55,56);12-17,22,24-26,39H,6-11,18-21,23,27H2,1-5H3,(H,43,54)(H,44,55)(H,45,56)(H,46,53);1-5,9H;1-12H,13-15H2,(H,27,31)(H,32,33,34)(H,26,28,29,30);10-13H,3-9,14-17,23H2,1-2H3,(H,24,25,26,28);2-13H2,1H3;1H3,(H,2,3,4)/p+1/b;48-47+
• InChIKey: NDSRMKVYDUXJET-LKDBFDRESA-O
• XLogP: 30.86
• TPSA: 743.81 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 39
• Rotatable Bonds: 76
• Heavy Atoms: 239
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3455.54
LogP ≤ 5	30.86
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4-aminophenyl)methyl]-4-[4-(dibutylamino)butyl]-1H-1,3,5-triazin-2-one;4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;5-[[4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzoyl]amino]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;dodecylazanium;methanesulfonic acid;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?

The IUPAC name of 6-[(4-aminophenyl)methyl]-4-[4-(dibutylamino)butyl]-1H-1,3,5-triazin-2-one;4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;5-[[4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzoyl]amino]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;dodecylazanium;methanesulfonic acid;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione (CID 167656789) is 6-[(4-aminophenyl)methyl]-4-[4-(dibutylamino)butyl]-1H-1,3,5-triazin-2-one;4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;5-[[4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzoyl]amino]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;dodecylazanium;methanesulfonic acid;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione.

What is the SMILES notation for 6-[(4-aminophenyl)methyl]-4-[4-(dibutylamino)butyl]-1H-1,3,5-triazin-2-one;4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;5-[[4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzoyl]amino]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;dodecylazanium;methanesulfonic acid;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?

The canonical SMILES for 6-[(4-aminophenyl)methyl]-4-[4-(dibutylamino)butyl]-1H-1,3,5-triazin-2-one;4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;5-[[4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzoyl]amino]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;dodecylazanium;methanesulfonic acid;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione is CCCCCCCCCCCC[NH3+].CCCCN(CCCC)CCCCc1nc(Cc2ccc(N)cc2)[nH]c(=O)n1.CCN(CC)CCCNC(=O)c1cc(NC(=O)c2ccc(/N=N/C(C(C)=O)C(=O)Cc3ccc4c(c3)CC(=O)N4)cc2)cc(C(=O)NCCCN(CC)CC)c1.CCN(CC)CCCNC(=O)c1cc(NC(=O)c2ccc(Nc3nc(Cc4ccccc4)nc(Cc4ccc5c(c4)CC(=O)N5)n3)cc2)cc(C(=O)NCCCN(CC)CC)c1.CS(=O)(=O)O.O=C1Cc2cc(Cc3nc(Cc4ccccc4)nc(Nc4ccc(S(=O)(=O)O)cc4)n3)ccc2N1.O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)C1c1ccc2cccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2n1.

What is the InChIKey of 6-[(4-aminophenyl)methyl]-4-[4-(dibutylamino)butyl]-1H-1,3,5-triazin-2-one;4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;5-[[4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzoyl]amino]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;dodecylazanium;methanesulfonic acid;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?

The InChIKey is NDSRMKVYDUXJET-LKDBFDRESA-O. The full InChI is InChI=1S/C48H58N10O4.C42H54N8O6.C26H6Cl8N2O4.C25H21N5O4S.C22H35N5O.C12H27N.CH4O3S/c1-5-57(6-2)24-12-22-49-45(60)37-29-38(46(61)50-23-13-25-58(7-3)8-4)31-40(30-37)51-47(62)35-17-19-39(20-18-35)52-48-55-42(27-33-14-10-9-11-15-33)54-43(56-48)28-34-16-21-41-36(26-34)32-44(59)53-41;1-6-49(7-2)20-10-18-43-40(54)32-24-33(41(55)44-19-11-21-50(8-3)9-4)26-35(25-32)45-42(56)30-13-15-34(16-14-30)47-48-39(28(5)51)37(52)23-29-12-17-36-31(22-29)27-38(53)46-36;27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29;31-24-15-18-12-17(6-11-21(18)27-24)14-23-28-22(13-16-4-2-1-3-5-16)29-25(30-23)26-19-7-9-20(10-8-19)35(32,33)34;1-3-5-14-27(15-6-4-2)16-8-7-9-20-24-21(26-22(28)25-20)17-18-10-12-19(23)13-11-18;1-2-3-4-5-6-7-8-9-10-11-12-13;1-5(2,3)4/h9-11,14-21,26,29-31H,5-8,12-13,22-25,27-28,32H2,1-4H3,(H,49,60)(H,50,61)(H,51,62)(H,53,59)(H,52,54,55,56);12-17,22,24-26,39H,6-11,18-21,23,27H2,1-5H3,(H,43,54)(H,44,55)(H,45,56)(H,46,53);1-5,9H;1-12H,13-15H2,(H,27,31)(H,32,33,34)(H,26,28,29,30);10-13H,3-9,14-17,23H2,1-2H3,(H,24,25,26,28);2-13H2,1H3;1H3,(H,2,3,4)/p+1/b;48-47+;;;;;.

What are the key properties of 6-[(4-aminophenyl)methyl]-4-[4-(dibutylamino)butyl]-1H-1,3,5-triazin-2-one;4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;5-[[4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzoyl]amino]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;dodecylazanium;methanesulfonic acid;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?

6-[(4-aminophenyl)methyl]-4-[4-(dibutylamino)butyl]-1H-1,3,5-triazin-2-one;4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;5-[[4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzoyl]amino]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;dodecylazanium;methanesulfonic acid;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione has a molecular weight of 3455.54 g/mol, XLogP of 30.86, 76 rotatable bonds, 16 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-aminophenyl)methyl]-4-[4-(dibutylamino)butyl]-1H-1,3,5-triazin-2-one;4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;5-[[4-[[4-benzyl-6-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3,5-triazin-2-yl]amino]benzoyl]amino]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[3-(diethylamino)propyl]-5-[[4-[[2,4-dioxo-1-(2-oxo-1,3-dihydroindol-5-yl)pentan-3-yl]diazenyl]benzoyl]amino]benzene-1,3-dicarboxamide;dodecylazanium;methanesulfonic acid;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione is sourced from PubChem (CID 167656789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).