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

C40H34N11O8S2+3 — CID 123197384

IUPAC[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-[2-[[5-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]methyl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1cc(-c2ccc(-c3cc[n+](Cn4ccc5cc(-c6cc(-c7nc(SCC(=O)O)n[nH]7)cc([N+](=O)OC)c6)ccc54)[nH]3)cc2)cc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C40H31N11O8S2/c1-58-50(56)31-16-27(14-29(18-31)37-41-39(45-43-37)60-20-35(52)53)23-3-5-24(6-4-23)33-10-12-49(47-33)22-48-11-9-26-13-25(7-8-34(26)48)28-15-30(19-32(17-28)51(57)59-2)38-42-40(46-44-38)61-21-36(54)55/h3-19H,20-22H2,1-2H3,(H2-2,41,42,43,44,45,46,52,53,54,55)/p+3
InChIKeyOQHRTVBUUSTQHS-UHFFFAOYSA-Q
MW860.91 g/mol
LogP6.63
Rot. Bonds17

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

[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-[2-[[5-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]methyl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium (PubChem CID 123197384) has the molecular formula C40H34N11O8S2+3 and a molecular weight of 860.91 g/mol. Its IUPAC name is [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-[2-[[5-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]methyl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-[2-[[5-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]methyl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium
PubChem CID123197384
Molecular FormulaC40H34N11O8S2+3
Molecular Weight860.91 g/mol
Exact Mass860.20
IUPAC Name[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-[2-[[5-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]methyl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1cc(-c2ccc(-c3cc[n+](Cn4ccc5cc(-c6cc(-c7nc(SCC(=O)O)n[nH]7)cc([N+](=O)OC)c6)ccc54)[nH]3)cc2)cc(-c2nc(SCC(=O)O)n[nH]2)c1
InChIInChI=1S/C40H31N11O8S2/c1-58-50(56)31-16-27(14-29(18-31)37-41-39(45-43-37)60-20-35(52)53)23-3-5-24(6-4-23)33-10-12-49(47-33)22-48-11-9-26-13-25(7-8-34(26)48)28-15-30(19-32(17-28)51(57)59-2)38-42-40(46-44-38)61-21-36(54)55/h3-19H,20-22H2,1-2H3,(H2-2,41,42,43,44,45,46,52,53,54,55)/p+3
InChIKeyOQHRTVBUUSTQHS-UHFFFAOYSA-Q
XLogP6.63
TPSA240.96 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.91
LogP ≤ 56.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-[2-[[5-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]methyl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium?
The IUPAC name of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-[2-[[5-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]methyl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium (CID 123197384) is [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-[2-[[5-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]methyl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium.
What is the SMILES notation for [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-[2-[[5-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]methyl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium?
The canonical SMILES for [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-[2-[[5-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]methyl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium is CO[N+](=O)c1cc(-c2ccc(-c3cc[n+](Cn4ccc5cc(-c6cc(-c7nc(SCC(=O)O)n[nH]7)cc([N+](=O)OC)c6)ccc54)[nH]3)cc2)cc(-c2nc(SCC(=O)O)n[nH]2)c1.
What is the InChIKey of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-[2-[[5-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]methyl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium?
The InChIKey is OQHRTVBUUSTQHS-UHFFFAOYSA-Q. The full InChI is InChI=1S/C40H31N11O8S2/c1-58-50(56)31-16-27(14-29(18-31)37-41-39(45-43-37)60-20-35(52)53)23-3-5-24(6-4-23)33-10-12-49(47-33)22-48-11-9-26-13-25(7-8-34(26)48)28-15-30(19-32(17-28)51(57)59-2)38-42-40(46-44-38)61-21-36(54)55/h3-19H,20-22H2,1-2H3,(H2-2,41,42,43,44,45,46,52,53,54,55)/p+3.
What are the key properties of [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-[2-[[5-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]methyl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium?
[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-[2-[[5-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]methyl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium has a molecular weight of 860.91 g/mol, XLogP of 6.63, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[4-[2-[[5-[3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-5-[methoxy(oxo)azaniumyl]phenyl]indol-1-yl]methyl]-1H-pyrazol-2-ium-5-yl]phenyl]phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 123197384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).