3-[[1-[2-[N-[2-[4-[[dimethyl(3-sulfonatopropyl)azaniumyl]methyl]triazol-1-yl]ethyl]-3-hydroxy-4-methylanilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3-[[1-[2-[N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]-3-hydroxy-4-(3-methyl-2,4-dioxocyclobutyl)anilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone

C86H109N21O22S3 — CID 53244452

About 3-[[1-[2-[N-[2-[4-[[dimethyl(3-sulfonatopropyl)azaniumyl]methyl]triazol-1-yl]ethyl]-3-hydroxy-4-methylanilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3-[[1-[2-[N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]-3-hydroxy-4-(3-methyl-2,4-dioxocyclobutyl)anilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone

3-[[1-[2-[N-[2-[4-[[dimethyl(3-sulfonatopropyl)azaniumyl]methyl]triazol-1-yl]ethyl]-3-hydroxy-4-methylanilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3-[[1-[2-[N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]-3-hydroxy-4-(3-methyl-2,4-dioxocyclobutyl)anilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone (PubChem CID 53244452) has the molecular formula C86H109N21O22S3 and a molecular weight of 1885.14 g/mol. Its IUPAC name is 3-[[1-[2-[N-[2-[4-[[dimethyl(3-sulfonatopropyl)azaniumyl]methyl]triazol-1-yl]ethyl]-3-hydroxy-4-methylanilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3-[[1-[2-[N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]-3-hydroxy-4-(3-methyl-2,4-dioxocyclobutyl)anilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone.

Molecular Properties

• Compound Name: 3-[[1-[2-[N-[2-[4-[[dimethyl(3-sulfonatopropyl)azaniumyl]methyl]triazol-1-yl]ethyl]-3-hydroxy-4-methylanilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3-[[1-[2-[N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]-3-hydroxy-4-(3-methyl-2,4-dioxocyclobutyl)anilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone
• PubChem CID: 53244452
• Molecular Formula: C86H109N21O22S3
• Molecular Weight: 1885.14 g/mol
• Exact Mass: 1883.72
• IUPAC Name: 3-[[1-[2-[N-[2-[4-[[dimethyl(3-sulfonatopropyl)azaniumyl]methyl]triazol-1-yl]ethyl]-3-hydroxy-4-methylanilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3-[[1-[2-[N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]-3-hydroxy-4-(3-methyl-2,4-dioxocyclobutyl)anilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone
• SMILES: CC1C(=O)C(c2ccc(N(CCOCC(=O)ON3C(=O)CCC3=O)CCn3cc(C[N+](C)(C)CCCS(=O)(=O)[O-])nn3)cc2O)C1=O.Cc1ccc(N(CCn2cc(C[N+](C)(C)CCCS(=O)(=O)[O-])nn2)CCn2cc(C[N+](C)(C)CCCS(=O)(=O)[O-])nn2)cc1O.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(n2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1n2
• InChI: InChI=1S/C30H26N6O4.C29H38N6O11S.C27H45N9O7S2/c37-27-23-3-1-4-24(35-23)28(38)32-16-20-9-13-22(14-10-20)18-34-30(40)26-6-2-5-25(36-26)29(39)33-17-21-11-7-19(8-12-21)15-31-27;1-19-28(40)27(29(19)41)22-6-5-21(15-23(22)36)32(11-13-45-18-26(39)46-34-24(37)7-8-25(34)38)9-10-33-16-20(30-31-33)17-35(2,3)12-4-14-47(42,43)44;1-23-8-9-26(18-27(23)37)32(10-12-33-19-24(28-30-33)21-35(2,3)14-6-16-44(38,39)40)11-13-34-20-25(29-31-34)22-36(4,5)15-7-17-45(41,42)43/h1-14H,15-18H2,(H,31,37)(H,32,38)(H,33,39)(H,34,40);5-6,15-16,19,27H,4,7-14,17-18H2,1-3H3,(H-,36,42,43,44);8-9,18-20H,6-7,10-17,21-22H2,1-5H3,(H-2,37,38,39,40,41,42,43)
• InChIKey: PZMVZHDZURTUJE-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 559.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 36
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1885.14
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-[N-[2-[4-[[dimethyl(3-sulfonatopropyl)azaniumyl]methyl]triazol-1-yl]ethyl]-3-hydroxy-4-methylanilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3-[[1-[2-[N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]-3-hydroxy-4-(3-methyl-2,4-dioxocyclobutyl)anilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone?

The IUPAC name of 3-[[1-[2-[N-[2-[4-[[dimethyl(3-sulfonatopropyl)azaniumyl]methyl]triazol-1-yl]ethyl]-3-hydroxy-4-methylanilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3-[[1-[2-[N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]-3-hydroxy-4-(3-methyl-2,4-dioxocyclobutyl)anilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone (CID 53244452) is 3-[[1-[2-[N-[2-[4-[[dimethyl(3-sulfonatopropyl)azaniumyl]methyl]triazol-1-yl]ethyl]-3-hydroxy-4-methylanilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3-[[1-[2-[N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]-3-hydroxy-4-(3-methyl-2,4-dioxocyclobutyl)anilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone.

What is the SMILES notation for 3-[[1-[2-[N-[2-[4-[[dimethyl(3-sulfonatopropyl)azaniumyl]methyl]triazol-1-yl]ethyl]-3-hydroxy-4-methylanilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3-[[1-[2-[N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]-3-hydroxy-4-(3-methyl-2,4-dioxocyclobutyl)anilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone?

The canonical SMILES for 3-[[1-[2-[N-[2-[4-[[dimethyl(3-sulfonatopropyl)azaniumyl]methyl]triazol-1-yl]ethyl]-3-hydroxy-4-methylanilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3-[[1-[2-[N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]-3-hydroxy-4-(3-methyl-2,4-dioxocyclobutyl)anilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone is CC1C(=O)C(c2ccc(N(CCOCC(=O)ON3C(=O)CCC3=O)CCn3cc(C[N+](C)(C)CCCS(=O)(=O)[O-])nn3)cc2O)C1=O.Cc1ccc(N(CCn2cc(C[N+](C)(C)CCCS(=O)(=O)[O-])nn2)CCn2cc(C[N+](C)(C)CCCS(=O)(=O)[O-])nn2)cc1O.O=C1NCc2ccc(cc2)CNC(=O)c2cccc(n2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1n2.

What is the InChIKey of 3-[[1-[2-[N-[2-[4-[[dimethyl(3-sulfonatopropyl)azaniumyl]methyl]triazol-1-yl]ethyl]-3-hydroxy-4-methylanilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3-[[1-[2-[N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]-3-hydroxy-4-(3-methyl-2,4-dioxocyclobutyl)anilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone?

The InChIKey is PZMVZHDZURTUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O4.C29H38N6O11S.C27H45N9O7S2/c37-27-23-3-1-4-24(35-23)28(38)32-16-20-9-13-22(14-10-20)18-34-30(40)26-6-2-5-25(36-26)29(39)33-17-21-11-7-19(8-12-21)15-31-27;1-19-28(40)27(29(19)41)22-6-5-21(15-23(22)36)32(11-13-45-18-26(39)46-34-24(37)7-8-25(34)38)9-10-33-16-20(30-31-33)17-35(2,3)12-4-14-47(42,43)44;1-23-8-9-26(18-27(23)37)32(10-12-33-19-24(28-30-33)21-35(2,3)14-6-16-44(38,39)40)11-13-34-20-25(29-31-34)22-36(4,5)15-7-17-45(41,42)43/h1-14H,15-18H2,(H,31,37)(H,32,38)(H,33,39)(H,34,40);5-6,15-16,19,27H,4,7-14,17-18H2,1-3H3,(H-,36,42,43,44);8-9,18-20H,6-7,10-17,21-22H2,1-5H3,(H-2,37,38,39,40,41,42,43).

What are the key properties of 3-[[1-[2-[N-[2-[4-[[dimethyl(3-sulfonatopropyl)azaniumyl]methyl]triazol-1-yl]ethyl]-3-hydroxy-4-methylanilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3-[[1-[2-[N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]-3-hydroxy-4-(3-methyl-2,4-dioxocyclobutyl)anilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone?

3-[[1-[2-[N-[2-[4-[[dimethyl(3-sulfonatopropyl)azaniumyl]methyl]triazol-1-yl]ethyl]-3-hydroxy-4-methylanilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3-[[1-[2-[N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]-3-hydroxy-4-(3-methyl-2,4-dioxocyclobutyl)anilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone has a molecular weight of 1885.14 g/mol, XLogP of 2.12, 36 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[2-[N-[2-[4-[[dimethyl(3-sulfonatopropyl)azaniumyl]methyl]triazol-1-yl]ethyl]-3-hydroxy-4-methylanilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3-[[1-[2-[N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]-3-hydroxy-4-(3-methyl-2,4-dioxocyclobutyl)anilino]ethyl]triazol-4-yl]methyl-dimethylazaniumyl]propane-1-sulfonate;3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone is sourced from PubChem (CID 53244452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).