5-[[4-[5-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-(methylamino)-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid

C41H27N7O20S4 — CID 123747525

About 5-[[4-[5-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-(methylamino)-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid

5-[[4-[5-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-(methylamino)-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid (PubChem CID 123747525) has the molecular formula C41H27N7O20S4 and a molecular weight of 1065.96 g/mol. Its IUPAC name is 5-[[4-[5-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-(methylamino)-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[5-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-(methylamino)-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid
• PubChem CID: 123747525
• Molecular Formula: C41H27N7O20S4
• Molecular Weight: 1065.96 g/mol
• Exact Mass: 1065.02
• IUPAC Name: 5-[[4-[5-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-(methylamino)-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid
• SMILES: CNc1nc(Nc2cc(Nc3cc(S(=O)(=O)O)c4[nH]c(=O)c(C(=O)c5cccc(S(=O)(=O)O)c5)c5c4c3C(=O)c3ccccc3-5)c(S(=O)(=O)O)cc2S(=O)(=O)O)nc(Oc2cc(C(=O)O)cc(C(=O)O)c2)n1
• InChI: InChI=1S/C41H27N7O20S4/c1-42-39-46-40(48-41(47-39)68-19-10-17(37(52)53)9-18(11-19)38(54)55)44-24-13-23(26(70(59,60)61)15-27(24)71(62,63)64)43-25-14-28(72(65,66)67)33-31-29(21-7-2-3-8-22(21)35(50)30(25)31)32(36(51)45-33)34(49)16-5-4-6-20(12-16)69(56,57)58/h2-15,43H,1H3,(H,45,51)(H,52,53)(H,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,42,44,46,47,48)
• InChIKey: ZSNYYVWIRPNQEM-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 443.07 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.96
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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 5-[[4-[5-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-(methylamino)-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[4-[5-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-(methylamino)-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid (CID 123747525) is 5-[[4-[5-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-(methylamino)-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[[4-[5-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-(methylamino)-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[[4-[5-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-(methylamino)-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid is CNc1nc(Nc2cc(Nc3cc(S(=O)(=O)O)c4[nH]c(=O)c(C(=O)c5cccc(S(=O)(=O)O)c5)c5c4c3C(=O)c3ccccc3-5)c(S(=O)(=O)O)cc2S(=O)(=O)O)nc(Oc2cc(C(=O)O)cc(C(=O)O)c2)n1.

What is the InChIKey of 5-[[4-[5-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-(methylamino)-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid?

The InChIKey is ZSNYYVWIRPNQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N7O20S4/c1-42-39-46-40(48-41(47-39)68-19-10-17(37(52)53)9-18(11-19)38(54)55)44-24-13-23(26(70(59,60)61)15-27(24)71(62,63)64)43-25-14-28(72(65,66)67)33-31-29(21-7-2-3-8-22(21)35(50)30(25)31)32(36(51)45-33)34(49)16-5-4-6-20(12-16)69(56,57)58/h2-15,43H,1H3,(H,45,51)(H,52,53)(H,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,42,44,46,47,48).

What are the key properties of 5-[[4-[5-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-(methylamino)-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid?

5-[[4-[5-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-(methylamino)-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid has a molecular weight of 1065.96 g/mol, XLogP of 3.86, 15 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[5-[[8,15-dioxo-12-sulfo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-(methylamino)-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 123747525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).