4-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)amino]-6-[[14-methyl-8,15-dioxo-16-[(3-sulfophenyl)methyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid

C36H30N6O11S3 — CID 58340271

About 4-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)amino]-6-[[14-methyl-8,15-dioxo-16-[(3-sulfophenyl)methyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid

4-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)amino]-6-[[14-methyl-8,15-dioxo-16-[(3-sulfophenyl)methyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid (PubChem CID 58340271) has the molecular formula C36H30N6O11S3 and a molecular weight of 818.87 g/mol. Its IUPAC name is 4-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)amino]-6-[[14-methyl-8,15-dioxo-16-[(3-sulfophenyl)methyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)amino]-6-[[14-methyl-8,15-dioxo-16-[(3-sulfophenyl)methyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid
• PubChem CID: 58340271
• Molecular Formula: C36H30N6O11S3
• Molecular Weight: 818.87 g/mol
• Exact Mass: 818.11
• IUPAC Name: 4-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)amino]-6-[[14-methyl-8,15-dioxo-16-[(3-sulfophenyl)methyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid
• SMILES: CCc1nc(C)nc(Nc2cc(Nc3ccc4c5c3C(=O)c3ccccc3-c5c(Cc3cccc(S(=O)(=O)O)c3)c(=O)n4C)c(S(=O)(=O)O)cc2S(=O)(=O)O)n1
• InChI: InChI=1S/C36H30N6O11S3/c1-4-30-37-18(2)38-36(41-30)40-26-16-25(28(55(48,49)50)17-29(26)56(51,52)53)39-24-12-13-27-33-31(21-10-5-6-11-22(21)34(43)32(24)33)23(35(44)42(27)3)15-19-8-7-9-20(14-19)54(45,46)47/h5-14,16-17,39H,4,15H2,1-3H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,37,38,40,41)
• InChIKey: SVOKKJMPQAQGRA-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 264.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.87
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)amino]-6-[[14-methyl-8,15-dioxo-16-[(3-sulfophenyl)methyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid?

The IUPAC name of 4-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)amino]-6-[[14-methyl-8,15-dioxo-16-[(3-sulfophenyl)methyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid (CID 58340271) is 4-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)amino]-6-[[14-methyl-8,15-dioxo-16-[(3-sulfophenyl)methyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid.

What is the SMILES notation for 4-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)amino]-6-[[14-methyl-8,15-dioxo-16-[(3-sulfophenyl)methyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid?

The canonical SMILES for 4-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)amino]-6-[[14-methyl-8,15-dioxo-16-[(3-sulfophenyl)methyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid is CCc1nc(C)nc(Nc2cc(Nc3ccc4c5c3C(=O)c3ccccc3-c5c(Cc3cccc(S(=O)(=O)O)c3)c(=O)n4C)c(S(=O)(=O)O)cc2S(=O)(=O)O)n1.

What is the InChIKey of 4-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)amino]-6-[[14-methyl-8,15-dioxo-16-[(3-sulfophenyl)methyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid?

The InChIKey is SVOKKJMPQAQGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N6O11S3/c1-4-30-37-18(2)38-36(41-30)40-26-16-25(28(55(48,49)50)17-29(26)56(51,52)53)39-24-12-13-27-33-31(21-10-5-6-11-22(21)34(43)32(24)33)23(35(44)42(27)3)15-19-8-7-9-20(14-19)54(45,46)47/h5-14,16-17,39H,4,15H2,1-3H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,37,38,40,41).

What are the key properties of 4-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)amino]-6-[[14-methyl-8,15-dioxo-16-[(3-sulfophenyl)methyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid?

4-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)amino]-6-[[14-methyl-8,15-dioxo-16-[(3-sulfophenyl)methyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid has a molecular weight of 818.87 g/mol, XLogP of 4.62, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-ethyl-6-methyl-1,3,5-triazin-2-yl)amino]-6-[[14-methyl-8,15-dioxo-16-[(3-sulfophenyl)methyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]benzene-1,3-disulfonic acid is sourced from PubChem (CID 58340271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).