trisodium;1-[4-[[8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonato-7-[[4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]naphthalen-2-yl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate

C38H30N9Na3O17S4 — CID 25035009

About trisodium;1-[4-[[8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonato-7-[[4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]naphthalen-2-yl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate

trisodium;1-[4-[[8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonato-7-[[4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]naphthalen-2-yl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate (PubChem CID 25035009) has the molecular formula C38H30N9Na3O17S4 and a molecular weight of 1081.94 g/mol. Its IUPAC name is trisodium;1-[4-[[8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonato-7-[[4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]naphthalen-2-yl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: trisodium;1-[4-[[8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonato-7-[[4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]naphthalen-2-yl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate
• PubChem CID: 25035009
• Molecular Formula: C38H30N9Na3O17S4
• Molecular Weight: 1081.94 g/mol
• Exact Mass: 1081.03
• IUPAC Name: trisodium;1-[4-[[8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonato-7-[[4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]naphthalen-2-yl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate
• SMILES: O=C([O-])c1ccc[n+](-c2nc(Nc3cc4c(O)c(/N=N/c5ccc(C(=O)Nc6ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc6)cc5)c(SOO[O-])cc4cc3S(=O)(=O)[O-])nc(N3CCOCC3)n2)c1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C38H33N9O17S4.3Na/c48-33-28-20-29(40-36-41-37(46-12-14-61-15-13-46)43-38(42-36)47-11-1-2-23(21-47)35(50)51)31(67(55,56)57)19-24(28)18-30(65-64-63-52)32(33)45-44-26-5-3-22(4-6-26)34(49)39-25-7-9-27(10-8-25)66(53,54)17-16-62-68(58,59)60;;;/h1-11,18-21H,12-17H2,(H6-,39,40,41,42,43,48,49,50,51,52,55,56,57,58,59,60);;;/q;3*+1/p-3/b45-44+
• InChIKey: GXEGYNUTCHITAP-VIWDEZMISA-K
• XLogP: -7.98
• TPSA: 380.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.94
LogP ≤ 5	-7.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;1-[4-[[8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonato-7-[[4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]naphthalen-2-yl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate?

The IUPAC name of trisodium;1-[4-[[8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonato-7-[[4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]naphthalen-2-yl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate (CID 25035009) is trisodium;1-[4-[[8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonato-7-[[4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]naphthalen-2-yl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate.

What is the SMILES notation for trisodium;1-[4-[[8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonato-7-[[4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]naphthalen-2-yl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate?

The canonical SMILES for trisodium;1-[4-[[8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonato-7-[[4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]naphthalen-2-yl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate is O=C([O-])c1ccc[n+](-c2nc(Nc3cc4c(O)c(/N=N/c5ccc(C(=O)Nc6ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc6)cc5)c(SOO[O-])cc4cc3S(=O)(=O)[O-])nc(N3CCOCC3)n2)c1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;1-[4-[[8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonato-7-[[4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]naphthalen-2-yl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate?

The InChIKey is GXEGYNUTCHITAP-VIWDEZMISA-K. The full InChI is InChI=1S/C38H33N9O17S4.3Na/c48-33-28-20-29(40-36-41-37(46-12-14-61-15-13-46)43-38(42-36)47-11-1-2-23(21-47)35(50)51)31(67(55,56)57)19-24(28)18-30(65-64-63-52)32(33)45-44-26-5-3-22(4-6-26)34(49)39-25-7-9-27(10-8-25)66(53,54)17-16-62-68(58,59)60;;;/h1-11,18-21H,12-17H2,(H6-,39,40,41,42,43,48,49,50,51,52,55,56,57,58,59,60);;;/q;3*+1/p-3/b45-44+;;;.

What are the key properties of trisodium;1-[4-[[8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonato-7-[[4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]naphthalen-2-yl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate?

trisodium;1-[4-[[8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonato-7-[[4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]naphthalen-2-yl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate has a molecular weight of 1081.94 g/mol, XLogP of -7.98, 18 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;1-[4-[[8-hydroxy-6-oxidoperoxysulfanyl-3-sulfonato-7-[[4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]naphthalen-2-yl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 25035009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).