copper;1-[4-[[5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]amino]-6-[methyl-[2-(2-sulfooxyethylsulfonyl)ethyl]amino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid;fluoride

C38H37CuFN10O21S5 — CID 158667232

About copper;1-[4-[[5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]amino]-6-[methyl-[2-(2-sulfooxyethylsulfonyl)ethyl]amino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid;fluoride

copper;1-[4-[[5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]amino]-6-[methyl-[2-(2-sulfooxyethylsulfonyl)ethyl]amino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid;fluoride (PubChem CID 158667232) has the molecular formula C38H37CuFN10O21S5 and a molecular weight of 1212.64 g/mol. Its IUPAC name is copper;1-[4-[[5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]amino]-6-[methyl-[2-(2-sulfooxyethylsulfonyl)ethyl]amino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid;fluoride.

Molecular Properties

• Compound Name: copper;1-[4-[[5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]amino]-6-[methyl-[2-(2-sulfooxyethylsulfonyl)ethyl]amino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid;fluoride
• PubChem CID: 158667232
• Molecular Formula: C38H37CuFN10O21S5
• Molecular Weight: 1212.64 g/mol
• Exact Mass: 1211.00
• IUPAC Name: copper;1-[4-[[5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]amino]-6-[methyl-[2-(2-sulfooxyethylsulfonyl)ethyl]amino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid;fluoride
• SMILES: COc1cc(/N=N/c2cc(S(=O)(=O)O)ccc2O)c(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(Nc4nc(N(C)CCS(=O)(=O)CCOS(=O)(=O)O)nc(-[n+]5cccc(C(=O)O)c5)n4)ccc3c2O)cc1OC.[Cu].[F-]
• InChI: InChI=1S/C38H36N10O21S5.Cu.FH/c1-47(11-13-70(53,54)14-12-69-74(64,65)66)37-40-36(41-38(42-37)48-10-4-5-20(19-48)35(51)52)39-24-8-7-22-23(34(24)73(61,62)63)16-31(72(58,59)60)32(33(22)50)46-44-26-18-30(68-3)29(67-2)17-25(26)43-45-27-15-21(71(55,56)57)6-9-28(27)49;;/h4-10,15-19H,11-14H2,1-3H3,(H7-,39,40,41,42,43,44,45,46,49,50,51,52,55,56,57,58,59,60,61,62,63,64,65,66);;1H
• InChIKey: IMSQAMBCIRQSTQ-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 464.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.64
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	8
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;1-[4-[[5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]amino]-6-[methyl-[2-(2-sulfooxyethylsulfonyl)ethyl]amino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid;fluoride?

The IUPAC name of copper;1-[4-[[5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]amino]-6-[methyl-[2-(2-sulfooxyethylsulfonyl)ethyl]amino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid;fluoride (CID 158667232) is copper;1-[4-[[5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]amino]-6-[methyl-[2-(2-sulfooxyethylsulfonyl)ethyl]amino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid;fluoride.

What is the SMILES notation for copper;1-[4-[[5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]amino]-6-[methyl-[2-(2-sulfooxyethylsulfonyl)ethyl]amino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid;fluoride?

The canonical SMILES for copper;1-[4-[[5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]amino]-6-[methyl-[2-(2-sulfooxyethylsulfonyl)ethyl]amino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid;fluoride is COc1cc(/N=N/c2cc(S(=O)(=O)O)ccc2O)c(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(Nc4nc(N(C)CCS(=O)(=O)CCOS(=O)(=O)O)nc(-[n+]5cccc(C(=O)O)c5)n4)ccc3c2O)cc1OC.[Cu].[F-].

What is the InChIKey of copper;1-[4-[[5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]amino]-6-[methyl-[2-(2-sulfooxyethylsulfonyl)ethyl]amino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid;fluoride?

The InChIKey is IMSQAMBCIRQSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N10O21S5.Cu.FH/c1-47(11-13-70(53,54)14-12-69-74(64,65)66)37-40-36(41-38(42-37)48-10-4-5-20(19-48)35(51)52)39-24-8-7-22-23(34(24)73(61,62)63)16-31(72(58,59)60)32(33(22)50)46-44-26-18-30(68-3)29(67-2)17-25(26)43-45-27-15-21(71(55,56)57)6-9-28(27)49;;/h4-10,15-19H,11-14H2,1-3H3,(H7-,39,40,41,42,43,44,45,46,49,50,51,52,55,56,57,58,59,60,61,62,63,64,65,66);;1H.

What are the key properties of copper;1-[4-[[5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]amino]-6-[methyl-[2-(2-sulfooxyethylsulfonyl)ethyl]amino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid;fluoride?

copper;1-[4-[[5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]amino]-6-[methyl-[2-(2-sulfooxyethylsulfonyl)ethyl]amino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid;fluoride has a molecular weight of 1212.64 g/mol, XLogP of 0.41, 21 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for copper;1-[4-[[5-hydroxy-6-[[2-[(2-hydroxy-5-sulfophenyl)diazenyl]-4,5-dimethoxyphenyl]diazenyl]-1,7-disulfonaphthalen-2-yl]amino]-6-[methyl-[2-(2-sulfooxyethylsulfonyl)ethyl]amino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid;fluoride is sourced from PubChem (CID 158667232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).