[3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[4-[2-[5-[3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium

C39H32N11O8S2+3 — CID 137098375

About [3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[4-[2-[5-[3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium

[3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[4-[2-[5-[3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium (PubChem CID 137098375) has the molecular formula C39H32N11O8S2+3 and a molecular weight of 846.89 g/mol. Its IUPAC name is [3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[4-[2-[5-[3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium.

Molecular Properties

• Compound Name: [3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[4-[2-[5-[3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium
• PubChem CID: 137098375
• Molecular Formula: C39H32N11O8S2+3
• Molecular Weight: 846.89 g/mol
• Exact Mass: 846.19
• IUPAC Name: [3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[4-[2-[5-[3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium
• SMILES: CO[N+](=O)c1cc(-c2ccc(-c3cc[n+](-n4ccc5cc(-c6cc(-c7nnc(SCC(=O)O)[nH]7)cc([N+](=O)OC)c6)ccc54)[nH]3)cc2)cc(-c2nnc(SCC(=O)O)[nH]2)c1
• InChI: InChI=1S/C39H29N11O8S2/c1-57-49(55)30-16-26(14-28(18-30)36-40-38(44-42-36)59-20-34(51)52)22-3-5-23(6-4-22)32-10-12-48(46-32)47-11-9-25-13-24(7-8-33(25)47)27-15-29(19-31(17-27)50(56)58-2)37-41-39(45-43-37)60-21-35(53)54/h3-19H,20-21H2,1-2H3,(H2-2,40,41,42,43,44,45,51,52,53,54)/p+3
• InChIKey: GSQJAEMBVCJCKG-UHFFFAOYSA-Q
• XLogP: 6.44
• TPSA: 240.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.89
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[4-[2-[5-[3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium?

The IUPAC name of [3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[4-[2-[5-[3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium (CID 137098375) is [3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[4-[2-[5-[3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium.

What is the SMILES notation for [3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[4-[2-[5-[3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium?

The canonical SMILES for [3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[4-[2-[5-[3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium is CO[N+](=O)c1cc(-c2ccc(-c3cc[n+](-n4ccc5cc(-c6cc(-c7nnc(SCC(=O)O)[nH]7)cc([N+](=O)OC)c6)ccc54)[nH]3)cc2)cc(-c2nnc(SCC(=O)O)[nH]2)c1.

What is the InChIKey of [3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[4-[2-[5-[3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium?

The InChIKey is GSQJAEMBVCJCKG-UHFFFAOYSA-Q. The full InChI is InChI=1S/C39H29N11O8S2/c1-57-49(55)30-16-26(14-28(18-30)36-40-38(44-42-36)59-20-34(51)52)22-3-5-23(6-4-22)32-10-12-48(46-32)47-11-9-25-13-24(7-8-33(25)47)27-15-29(19-31(17-27)50(56)58-2)37-41-39(45-43-37)60-21-35(53)54/h3-19H,20-21H2,1-2H3,(H2-2,40,41,42,43,44,45,51,52,53,54)/p+3.

What are the key properties of [3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[4-[2-[5-[3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium?

[3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[4-[2-[5-[3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium has a molecular weight of 846.89 g/mol, XLogP of 6.44, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[4-[2-[5-[3-[5-(carboxymethylsulfanyl)-4H-1,2,4-triazol-3-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 137098375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).