1-[4-[3-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-4-sulfoanilino]-6-fluoro-1,3,5-triazin-2-yl]pyridin-1-ium-4-carboxylic acid

C29H25FN11O17S5+ — CID 21028631

About 1-[4-[3-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-4-sulfoanilino]-6-fluoro-1,3,5-triazin-2-yl]pyridin-1-ium-4-carboxylic acid

1-[4-[3-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-4-sulfoanilino]-6-fluoro-1,3,5-triazin-2-yl]pyridin-1-ium-4-carboxylic acid (PubChem CID 21028631) has the molecular formula C29H25FN11O17S5+ and a molecular weight of 978.91 g/mol. Its IUPAC name is 1-[4-[3-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-4-sulfoanilino]-6-fluoro-1,3,5-triazin-2-yl]pyridin-1-ium-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[3-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-4-sulfoanilino]-6-fluoro-1,3,5-triazin-2-yl]pyridin-1-ium-4-carboxylic acid
• PubChem CID: 21028631
• Molecular Formula: C29H25FN11O17S5+
• Molecular Weight: 978.91 g/mol
• Exact Mass: 978.00
• IUPAC Name: 1-[4-[3-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-4-sulfoanilino]-6-fluoro-1,3,5-triazin-2-yl]pyridin-1-ium-4-carboxylic acid
• SMILES: Nc1c(/N=N/c2cc(Nc3nc(F)nc(-[n+]4ccc(C(=O)O)cc4)n3)ccc2S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1SOOO
• InChI: InChI=1S/C29H24FN11O17S5/c30-27-34-28(36-29(35-27)41-7-5-14(6-8-41)26(42)43)33-15-1-4-21(61(47,48)49)18(11-15)38-39-19-13-22(62(50,51)52)24(32)25(23(19)31)40-37-17-3-2-16(12-20(17)59-58-57-44)60(45,46)10-9-56-63(53,54)55/h1-8,11-13H,9-10H2,(H9-,31,32,33,34,35,36,37,38,42,43,44,47,48,49,50,51,52,53,54,55)/p+1
• InChIKey: LQYYYORNAAITFR-UHFFFAOYSA-O
• XLogP: 3.24
• TPSA: 438.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.91
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-4-sulfoanilino]-6-fluoro-1,3,5-triazin-2-yl]pyridin-1-ium-4-carboxylic acid?

The IUPAC name of 1-[4-[3-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-4-sulfoanilino]-6-fluoro-1,3,5-triazin-2-yl]pyridin-1-ium-4-carboxylic acid (CID 21028631) is 1-[4-[3-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-4-sulfoanilino]-6-fluoro-1,3,5-triazin-2-yl]pyridin-1-ium-4-carboxylic acid.

What is the SMILES notation for 1-[4-[3-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-4-sulfoanilino]-6-fluoro-1,3,5-triazin-2-yl]pyridin-1-ium-4-carboxylic acid?

The canonical SMILES for 1-[4-[3-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-4-sulfoanilino]-6-fluoro-1,3,5-triazin-2-yl]pyridin-1-ium-4-carboxylic acid is Nc1c(/N=N/c2cc(Nc3nc(F)nc(-[n+]4ccc(C(=O)O)cc4)n3)ccc2S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1SOOO.

What is the InChIKey of 1-[4-[3-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-4-sulfoanilino]-6-fluoro-1,3,5-triazin-2-yl]pyridin-1-ium-4-carboxylic acid?

The InChIKey is LQYYYORNAAITFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H24FN11O17S5/c30-27-34-28(36-29(35-27)41-7-5-14(6-8-41)26(42)43)33-15-1-4-21(61(47,48)49)18(11-15)38-39-19-13-22(62(50,51)52)24(32)25(23(19)31)40-37-17-3-2-16(12-20(17)59-58-57-44)60(45,46)10-9-56-63(53,54)55/h1-8,11-13H,9-10H2,(H9-,31,32,33,34,35,36,37,38,42,43,44,47,48,49,50,51,52,53,54,55)/p+1.

What are the key properties of 1-[4-[3-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-4-sulfoanilino]-6-fluoro-1,3,5-triazin-2-yl]pyridin-1-ium-4-carboxylic acid?

1-[4-[3-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-4-sulfoanilino]-6-fluoro-1,3,5-triazin-2-yl]pyridin-1-ium-4-carboxylic acid has a molecular weight of 978.91 g/mol, XLogP of 3.24, 18 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-4-sulfoanilino]-6-fluoro-1,3,5-triazin-2-yl]pyridin-1-ium-4-carboxylic acid is sourced from PubChem (CID 21028631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).