1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

C23H16N6O10S2 — CID 59448154

IUPAC1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(=O)[nH]c(=O)[nH]3)cc2S(=O)(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H16N6O10S2/c24-18-15(41(37,38)39)8-13(16-17(18)20(31)11-4-2-1-3-10(11)19(16)30)26-12-6-5-9(7-14(12)40(34,35)36)25-21-27-22(32)29-23(33)28-21/h1-8,26H,24H2,(H,34,35,36)(H,37,38,39)(H3,25,27,28,29,32,33)
InChIKeyAKNKUZGNFDPJFT-UHFFFAOYSA-N
MW600.55 g/mol
LogP0.80
Rot. Bonds6

About 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 59448154) has the molecular formula C23H16N6O10S2 and a molecular weight of 600.55 g/mol. Its IUPAC name is 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID59448154
Molecular FormulaC23H16N6O10S2
Molecular Weight600.55 g/mol
Exact Mass600.04
IUPAC Name1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(=O)[nH]c(=O)[nH]3)cc2S(=O)(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H16N6O10S2/c24-18-15(41(37,38)39)8-13(16-17(18)20(31)11-4-2-1-3-10(11)19(16)30)26-12-6-5-9(7-14(12)40(34,35)36)25-21-27-22(32)29-23(33)28-21/h1-8,26H,24H2,(H,34,35,36)(H,37,38,39)(H3,25,27,28,29,32,33)
InChIKeyAKNKUZGNFDPJFT-UHFFFAOYSA-N
XLogP0.80
TPSA271.57 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.55
LogP ≤ 50.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid (CID 59448154) is 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(=O)[nH]c(=O)[nH]3)cc2S(=O)(=O)O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is AKNKUZGNFDPJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O10S2/c24-18-15(41(37,38)39)8-13(16-17(18)20(31)11-4-2-1-3-10(11)19(16)30)26-12-6-5-9(7-14(12)40(34,35)36)25-21-27-22(32)29-23(33)28-21/h1-8,26H,24H2,(H,34,35,36)(H,37,38,39)(H3,25,27,28,29,32,33).
What are the key properties of 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 600.55 g/mol, XLogP of 0.80, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 59448154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).