2-[2-(5-carboxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-yl)-4-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazin-1-ium-1-yl]-1,3-dioxoisoindole-5-carboxylic acid;bis(1,3-dioxoindene-5-carboxylic acid);1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;methane;6-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide

C142H122N33O30+ — CID 157158251

About 2-[2-(5-carboxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-yl)-4-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazin-1-ium-1-yl]-1,3-dioxoisoindole-5-carboxylic acid;bis(1,3-dioxoindene-5-carboxylic acid);1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;methane;6-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide

2-[2-(5-carboxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-yl)-4-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazin-1-ium-1-yl]-1,3-dioxoisoindole-5-carboxylic acid;bis(1,3-dioxoindene-5-carboxylic acid);1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;methane;6-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 157158251) has the molecular formula C142H122N33O30+ and a molecular weight of 2770.74 g/mol. Its IUPAC name is 2-[2-(5-carboxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-yl)-4-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazin-1-ium-1-yl]-1,3-dioxoisoindole-5-carboxylic acid;bis(1,3-dioxoindene-5-carboxylic acid);1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;methane;6-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(5-carboxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-yl)-4-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazin-1-ium-1-yl]-1,3-dioxoisoindole-5-carboxylic acid;bis(1,3-dioxoindene-5-carboxylic acid);1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;methane;6-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide
• PubChem CID: 157158251
• Molecular Formula: C142H122N33O30+
• Molecular Weight: 2770.74 g/mol
• Exact Mass: 2768.90
• IUPAC Name: 2-[2-(5-carboxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-yl)-4-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazin-1-ium-1-yl]-1,3-dioxoisoindole-5-carboxylic acid;bis(1,3-dioxoindene-5-carboxylic acid);1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;methane;6-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide
• SMILES: C.CC1NCCN1CCc1nc(N)nc(N)n1.CC1NCCN1CCc1nc[n+](N2C(=O)c3ccc(C(=O)O)cc3C2=O)c(C2C(=O)C3CCC(C(=O)O)CC3C2=O)n1.CNC(=O)c1ccc2c(c1)C(=O)N(c1nc(CCn3ccnc3C)nc(N3C(=O)c4ccc(C(=O)Nc5ccc(Cc6ccc(NC(=O)c7ccc8c(c7)C(=O)N(c7nc(CCn9ccnc9C)nc(N9C(=O)c%10ccc(C(=O)NC)cc%10C9=O)n7)C8=O)cc6)cc5)cc4C3=O)n1)C2=O.O=C(O)c1ccc2c(c1)C(=O)CC2=O.O=C(O)c1ccc2c(c1)C(=O)CC2=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
• InChI: InChI=1S/C69H50N18O12.C28H28N6O8.C15H10N2O2.2C10H6O4.C9H17N7.CH4/c1-34-72-23-27-82(34)25-21-52-76-66(84-58(92)44-17-9-38(54(88)70-3)30-48(44)62(84)96)80-68(78-52)86-60(94)46-19-11-40(32-50(46)64(86)98)56(90)74-42-13-5-36(6-14-42)29-37-7-15-43(16-8-37)75-57(91)41-12-20-47-51(33-41)65(99)87(61(47)95)69-79-53(22-26-83-28-24-73-35(83)2)77-67(81-69)85-59(93)45-18-10-39(55(89)71-4)31-49(45)63(85)97;1-13-29-7-9-32(13)8-6-20-30-12-33(34-25(37)17-5-3-15(28(41)42)11-19(17)26(34)38)24(31-20)21-22(35)16-4-2-14(27(39)40)10-18(16)23(21)36;18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;2*11-8-4-9(12)7-3-5(10(13)14)1-2-6(7)8;1-6-12-3-5-16(6)4-2-7-13-8(10)15-9(11)14-7;/h5-20,23-24,27-28,30-33H,21-22,25-26,29H2,1-4H3,(H,70,88)(H,71,89)(H,74,90)(H,75,91);3,5,11-14,16,18,21,29H,2,4,6-10H2,1H3,(H-,39,40,41,42);1-8H,9H2;2*1-3H,4H2,(H,13,14);6,12H,2-5H2,1H3,(H4,10,11,13,14,15);1H4/p+1
• InChIKey: ONFJRAPISFBNAO-UHFFFAOYSA-O
• XLogP: 10.10
• TPSA: 877.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 49
• Rotatable Bonds: 34
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2770.74
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-carboxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-yl)-4-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazin-1-ium-1-yl]-1,3-dioxoisoindole-5-carboxylic acid;bis(1,3-dioxoindene-5-carboxylic acid);1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;methane;6-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide?

The IUPAC name of 2-[2-(5-carboxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-yl)-4-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazin-1-ium-1-yl]-1,3-dioxoisoindole-5-carboxylic acid;bis(1,3-dioxoindene-5-carboxylic acid);1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;methane;6-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide (CID 157158251) is 2-[2-(5-carboxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-yl)-4-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazin-1-ium-1-yl]-1,3-dioxoisoindole-5-carboxylic acid;bis(1,3-dioxoindene-5-carboxylic acid);1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;methane;6-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide.

What is the SMILES notation for 2-[2-(5-carboxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-yl)-4-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazin-1-ium-1-yl]-1,3-dioxoisoindole-5-carboxylic acid;bis(1,3-dioxoindene-5-carboxylic acid);1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;methane;6-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide?

The canonical SMILES for 2-[2-(5-carboxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-yl)-4-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazin-1-ium-1-yl]-1,3-dioxoisoindole-5-carboxylic acid;bis(1,3-dioxoindene-5-carboxylic acid);1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;methane;6-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide is C.CC1NCCN1CCc1nc(N)nc(N)n1.CC1NCCN1CCc1nc[n+](N2C(=O)c3ccc(C(=O)O)cc3C2=O)c(C2C(=O)C3CCC(C(=O)O)CC3C2=O)n1.CNC(=O)c1ccc2c(c1)C(=O)N(c1nc(CCn3ccnc3C)nc(N3C(=O)c4ccc(C(=O)Nc5ccc(Cc6ccc(NC(=O)c7ccc8c(c7)C(=O)N(c7nc(CCn9ccnc9C)nc(N9C(=O)c%10ccc(C(=O)NC)cc%10C9=O)n7)C8=O)cc6)cc5)cc4C3=O)n1)C2=O.O=C(O)c1ccc2c(c1)C(=O)CC2=O.O=C(O)c1ccc2c(c1)C(=O)CC2=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.

What is the InChIKey of 2-[2-(5-carboxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-yl)-4-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazin-1-ium-1-yl]-1,3-dioxoisoindole-5-carboxylic acid;bis(1,3-dioxoindene-5-carboxylic acid);1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;methane;6-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide?

The InChIKey is ONFJRAPISFBNAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C69H50N18O12.C28H28N6O8.C15H10N2O2.2C10H6O4.C9H17N7.CH4/c1-34-72-23-27-82(34)25-21-52-76-66(84-58(92)44-17-9-38(54(88)70-3)30-48(44)62(84)96)80-68(78-52)86-60(94)46-19-11-40(32-50(46)64(86)98)56(90)74-42-13-5-36(6-14-42)29-37-7-15-43(16-8-37)75-57(91)41-12-20-47-51(33-41)65(99)87(61(47)95)69-79-53(22-26-83-28-24-73-35(83)2)77-67(81-69)85-59(93)45-18-10-39(55(89)71-4)31-49(45)63(85)97;1-13-29-7-9-32(13)8-6-20-30-12-33(34-25(37)17-5-3-15(28(41)42)11-19(17)26(34)38)24(31-20)21-22(35)16-4-2-14(27(39)40)10-18(16)23(21)36;18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;2*11-8-4-9(12)7-3-5(10(13)14)1-2-6(7)8;1-6-12-3-5-16(6)4-2-7-13-8(10)15-9(11)14-7;/h5-20,23-24,27-28,30-33H,21-22,25-26,29H2,1-4H3,(H,70,88)(H,71,89)(H,74,90)(H,75,91);3,5,11-14,16,18,21,29H,2,4,6-10H2,1H3,(H-,39,40,41,42);1-8H,9H2;2*1-3H,4H2,(H,13,14);6,12H,2-5H2,1H3,(H4,10,11,13,14,15);1H4/p+1.

What are the key properties of 2-[2-(5-carboxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-yl)-4-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazin-1-ium-1-yl]-1,3-dioxoisoindole-5-carboxylic acid;bis(1,3-dioxoindene-5-carboxylic acid);1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;methane;6-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide?

2-[2-(5-carboxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-yl)-4-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazin-1-ium-1-yl]-1,3-dioxoisoindole-5-carboxylic acid;bis(1,3-dioxoindene-5-carboxylic acid);1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;methane;6-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 2770.74 g/mol, XLogP of 10.10, 34 rotatable bonds, 12 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-carboxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-yl)-4-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazin-1-ium-1-yl]-1,3-dioxoisoindole-5-carboxylic acid;bis(1,3-dioxoindene-5-carboxylic acid);1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;methane;6-[2-(2-methylimidazolidin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine;N-methyl-2-[4-[5-[[4-[[4-[[2-[4-[5-(methylcarbamoyl)-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]-6-[2-(2-methylimidazol-1-yl)ethyl]-1,3,5-triazin-2-yl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 157158251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).