sodium 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate

C23H15N6NaO7S — CID 53326684

IUPACsodium 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(=O)[nH]c(=O)[nH]3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C23H16N6O7S.Na/c24-18-15(37(34,35)36)9-14(16-17(18)20(31)13-4-2-1-3-12(13)19(16)30)25-10-5-7-11(8-6-10)26-21-27-22(32)29-23(33)28-21;/h1-9,25H,24H2,(H,34,35,36)(H3,26,27,28,29,32,33);/q;+1/p-1
InChIKeyGJMBLLXANUDGDH-UHFFFAOYSA-M
MW542.47 g/mol
LogP-1.79
Rot. Bonds5

About sodium 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate

sodium 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate (PubChem CID 53326684) has the molecular formula C23H15N6NaO7S and a molecular weight of 542.47 g/mol. Its IUPAC name is sodium 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate
PubChem CID53326684
Molecular FormulaC23H15N6NaO7S
Molecular Weight542.47 g/mol
Exact Mass542.06
IUPAC Namesodium 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(=O)[nH]c(=O)[nH]3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C23H16N6O7S.Na/c24-18-15(37(34,35)36)9-14(16-17(18)20(31)13-4-2-1-3-12(13)19(16)30)25-10-5-7-11(8-6-10)26-21-27-22(32)29-23(33)28-21;/h1-9,25H,24H2,(H,34,35,36)(H3,26,27,28,29,32,33);/q;+1/p-1
InChIKeyGJMBLLXANUDGDH-UHFFFAOYSA-M
XLogP-1.79
TPSA220.03 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate (CID 53326684) is sodium 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate.
What is the SMILES notation for sodium 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate is Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(=O)[nH]c(=O)[nH]3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+].
What is the InChIKey of sodium 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is GJMBLLXANUDGDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H16N6O7S.Na/c24-18-15(37(34,35)36)9-14(16-17(18)20(31)13-4-2-1-3-12(13)19(16)30)25-10-5-7-11(8-6-10)26-21-27-22(32)29-23(33)28-21;/h1-9,25H,24H2,(H,34,35,36)(H3,26,27,28,29,32,33);/q;+1/p-1.
What are the key properties of sodium 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate?
sodium 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 542.47 g/mol, XLogP of -1.79, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-4-[4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 53326684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).