disodium;14-methyl-8,15-dioxo-10-(2-sulfo-4-sulfonatoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate

C24H14N2Na2O10S2 — CID 102054827

About disodium;14-methyl-8,15-dioxo-10-(2-sulfo-4-sulfonatoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate

disodium;14-methyl-8,15-dioxo-10-(2-sulfo-4-sulfonatoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate (PubChem CID 102054827) has the molecular formula C24H14N2Na2O10S2 and a molecular weight of 600.49 g/mol. Its IUPAC name is disodium;14-methyl-8,15-dioxo-10-(2-sulfo-4-sulfonatoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate.

Molecular Properties

• Compound Name: disodium;14-methyl-8,15-dioxo-10-(2-sulfo-4-sulfonatoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
• PubChem CID: 102054827
• Molecular Formula: C24H14N2Na2O10S2
• Molecular Weight: 600.49 g/mol
• Exact Mass: 599.99
• IUPAC Name: disodium;14-methyl-8,15-dioxo-10-(2-sulfo-4-sulfonatoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
• SMILES: Cn1c(=O)c(C(=O)[O-])c2c3c(c(Nc4ccc(S(=O)(=O)[O-])cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.[Na+].[Na+]
• InChI: InChI=1S/C24H16N2O10S2.2Na/c1-26-16-9-8-15(25-14-7-6-11(37(31,32)33)10-17(14)38(34,35)36)19-20(16)18(21(23(26)28)24(29)30)12-4-2-3-5-13(12)22(19)27;;/h2-10,25H,1H3,(H,29,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2
• InChIKey: KCIYXEPUGKRDKK-UHFFFAOYSA-L
• XLogP: -4.98
• TPSA: 202.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.49
LogP ≤ 5	-4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 disodium;14-methyl-8,15-dioxo-10-(2-sulfo-4-sulfonatoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?

The IUPAC name of disodium;14-methyl-8,15-dioxo-10-(2-sulfo-4-sulfonatoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate (CID 102054827) is disodium;14-methyl-8,15-dioxo-10-(2-sulfo-4-sulfonatoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate.

What is the SMILES notation for disodium;14-methyl-8,15-dioxo-10-(2-sulfo-4-sulfonatoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?

The canonical SMILES for disodium;14-methyl-8,15-dioxo-10-(2-sulfo-4-sulfonatoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate is Cn1c(=O)c(C(=O)[O-])c2c3c(c(Nc4ccc(S(=O)(=O)[O-])cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.[Na+].[Na+].

What is the InChIKey of disodium;14-methyl-8,15-dioxo-10-(2-sulfo-4-sulfonatoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?

The InChIKey is KCIYXEPUGKRDKK-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H16N2O10S2.2Na/c1-26-16-9-8-15(25-14-7-6-11(37(31,32)33)10-17(14)38(34,35)36)19-20(16)18(21(23(26)28)24(29)30)12-4-2-3-5-13(12)22(19)27;;/h2-10,25H,1H3,(H,29,30)(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2.

What are the key properties of disodium;14-methyl-8,15-dioxo-10-(2-sulfo-4-sulfonatoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?

disodium;14-methyl-8,15-dioxo-10-(2-sulfo-4-sulfonatoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate has a molecular weight of 600.49 g/mol, XLogP of -4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;14-methyl-8,15-dioxo-10-(2-sulfo-4-sulfonatoanilino)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate is sourced from PubChem (CID 102054827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).