5-[[4-amino-6-[4-[[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]-N-methyl-2,5-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid

C41H27N7O20S4 — CID 121366875

About 5-[[4-amino-6-[4-[[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]-N-methyl-2,5-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid

5-[[4-amino-6-[4-[[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]-N-methyl-2,5-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid (PubChem CID 121366875) has the molecular formula C41H27N7O20S4 and a molecular weight of 1065.96 g/mol. Its IUPAC name is 5-[[4-amino-6-[4-[[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]-N-methyl-2,5-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-amino-6-[4-[[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]-N-methyl-2,5-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid
• PubChem CID: 121366875
• Molecular Formula: C41H27N7O20S4
• Molecular Weight: 1065.96 g/mol
• Exact Mass: 1065.02
• IUPAC Name: 5-[[4-amino-6-[4-[[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]-N-methyl-2,5-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid
• SMILES: CN(c1nc(N)nc(Oc2cc(C(=O)O)cc(C(=O)O)c2)n1)c1cc(S(=O)(=O)O)c(Nc2cc(S(=O)(=O)O)c3[nH]c(=O)c(C(=O)c4cccc(S(=O)(=O)O)c4)c4c3c2C(=O)c2ccccc2-4)cc1S(=O)(=O)O
• InChI: InChI=1S/C41H27N7O20S4/c1-48(40-45-39(42)46-41(47-40)68-19-10-17(37(52)53)9-18(11-19)38(54)55)25-15-26(70(59,60)61)23(13-27(25)71(62,63)64)43-24-14-28(72(65,66)67)33-31-29(21-7-2-3-8-22(21)35(50)30(24)31)32(36(51)44-33)34(49)16-5-4-6-20(12-16)69(56,57)58/h2-15,43H,1H3,(H,44,51)(H,52,53)(H,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,42,45,46,47)
• InChIKey: WNJABMMISNZSSW-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 448.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.96
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	9
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-amino-6-[4-[[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]-N-methyl-2,5-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[4-amino-6-[4-[[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]-N-methyl-2,5-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid (CID 121366875) is 5-[[4-amino-6-[4-[[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]-N-methyl-2,5-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[[4-amino-6-[4-[[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]-N-methyl-2,5-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[[4-amino-6-[4-[[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]-N-methyl-2,5-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid is CN(c1nc(N)nc(Oc2cc(C(=O)O)cc(C(=O)O)c2)n1)c1cc(S(=O)(=O)O)c(Nc2cc(S(=O)(=O)O)c3[nH]c(=O)c(C(=O)c4cccc(S(=O)(=O)O)c4)c4c3c2C(=O)c2ccccc2-4)cc1S(=O)(=O)O.

What is the InChIKey of 5-[[4-amino-6-[4-[[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]-N-methyl-2,5-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid?

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

What are the key properties of 5-[[4-amino-6-[4-[[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]-N-methyl-2,5-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid?

5-[[4-amino-6-[4-[[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]-N-methyl-2,5-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid has a molecular weight of 1065.96 g/mol, XLogP of 3.42, 14 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-amino-6-[4-[[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]-N-methyl-2,5-disulfoanilino]-1,3,5-triazin-2-yl]oxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 121366875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).