1-[4-(3-acetamidoanilino)-6-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid

C34H28N11O13S3+ — CID 101373209

About 1-[4-(3-acetamidoanilino)-6-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid

1-[4-(3-acetamidoanilino)-6-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid (PubChem CID 101373209) has the molecular formula C34H28N11O13S3+ and a molecular weight of 894.86 g/mol. Its IUPAC name is 1-[4-(3-acetamidoanilino)-6-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-(3-acetamidoanilino)-6-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
• PubChem CID: 101373209
• Molecular Formula: C34H28N11O13S3+
• Molecular Weight: 894.86 g/mol
• Exact Mass: 894.10
• IUPAC Name: 1-[4-(3-acetamidoanilino)-6-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
• SMILES: CC(=O)Nc1cccc(Nc2nc(Nc3ccc(/N=N/c4cc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5cc4S(=O)(=O)O)c(NC(N)=O)c3)nc(-[n+]3cccc(C(=O)O)c3)n2)c1
• InChI: InChI=1S/C34H27N11O13S3/c1-17(46)36-20-5-2-6-21(12-20)37-32-40-33(42-34(41-32)45-9-3-4-18(16-45)30(47)48)38-22-7-8-25(26(13-22)39-31(35)49)43-44-27-15-24-19(11-29(27)61(56,57)58)10-23(59(50,51)52)14-28(24)60(53,54)55/h2-16H,1H3,(H9-,35,36,37,38,39,40,41,42,44,46,47,48,49,50,51,52,53,54,55,56,57,58)/p+1
• InChIKey: CUZFBIBURUPOPS-UHFFFAOYSA-O
• XLogP: 4.09
• TPSA: 375.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.86
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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 1-[4-(3-acetamidoanilino)-6-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid?

The IUPAC name of 1-[4-(3-acetamidoanilino)-6-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid (CID 101373209) is 1-[4-(3-acetamidoanilino)-6-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid.

What is the SMILES notation for 1-[4-(3-acetamidoanilino)-6-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid?

The canonical SMILES for 1-[4-(3-acetamidoanilino)-6-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid is CC(=O)Nc1cccc(Nc2nc(Nc3ccc(/N=N/c4cc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5cc4S(=O)(=O)O)c(NC(N)=O)c3)nc(-[n+]3cccc(C(=O)O)c3)n2)c1.

What is the InChIKey of 1-[4-(3-acetamidoanilino)-6-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid?

The InChIKey is CUZFBIBURUPOPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H27N11O13S3/c1-17(46)36-20-5-2-6-21(12-20)37-32-40-33(42-34(41-32)45-9-3-4-18(16-45)30(47)48)38-22-7-8-25(26(13-22)39-31(35)49)43-44-27-15-24-19(11-29(27)61(56,57)58)10-23(59(50,51)52)14-28(24)60(53,54)55/h2-16H,1H3,(H9-,35,36,37,38,39,40,41,42,44,46,47,48,49,50,51,52,53,54,55,56,57,58)/p+1.

What are the key properties of 1-[4-(3-acetamidoanilino)-6-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid?

1-[4-(3-acetamidoanilino)-6-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid has a molecular weight of 894.86 g/mol, XLogP of 4.09, 13 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-acetamidoanilino)-6-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 101373209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).