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

C23H13Cl2N6NaO5S — CID 44583580

IUPACsodium 1-amino-4-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C23H14Cl2N6O5S.Na/c24-21-29-22(25)31-23(30-21)28-11-7-5-10(6-8-11)27-14-9-15(37(34,35)36)18(26)17-16(14)19(32)12-3-1-2-4-13(12)20(17)33;/h1-9,27H,26H2,(H,34,35,36)(H,28,29,30,31);/q;+1/p-1
InChIKeyOYRBECSWWSRTLP-UHFFFAOYSA-M
MW579.36 g/mol
LogP0.93
Rot. Bonds5

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

sodium 1-amino-4-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate (PubChem CID 44583580) has the molecular formula C23H13Cl2N6NaO5S and a molecular weight of 579.36 g/mol. Its IUPAC name is sodium 1-amino-4-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-amino-4-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate
PubChem CID44583580
Molecular FormulaC23H13Cl2N6NaO5S
Molecular Weight579.36 g/mol
Exact Mass577.99
IUPAC Namesodium 1-amino-4-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIInChI=1S/C23H14Cl2N6O5S.Na/c24-21-29-22(25)31-23(30-21)28-11-7-5-10(6-8-11)27-14-9-15(37(34,35)36)18(26)17-16(14)19(32)12-3-1-2-4-13(12)20(17)33;/h1-9,27H,26H2,(H,34,35,36)(H,28,29,30,31);/q;+1/p-1
InChIKeyOYRBECSWWSRTLP-UHFFFAOYSA-M
XLogP0.93
TPSA180.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.36
LogP ≤ 50.93
H-Bond Donors ≤ 53
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-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate?
The IUPAC name of sodium 1-amino-4-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate (CID 44583580) is sodium 1-amino-4-[4-[(4,6-dichloro-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-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate?
The canonical SMILES for sodium 1-amino-4-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate is Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+].
What is the InChIKey of sodium 1-amino-4-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate?
The InChIKey is OYRBECSWWSRTLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H14Cl2N6O5S.Na/c24-21-29-22(25)31-23(30-21)28-11-7-5-10(6-8-11)27-14-9-15(37(34,35)36)18(26)17-16(14)19(32)12-3-1-2-4-13(12)20(17)33;/h1-9,27H,26H2,(H,34,35,36)(H,28,29,30,31);/q;+1/p-1.
What are the key properties of sodium 1-amino-4-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate?
sodium 1-amino-4-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 579.36 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-4-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]anilino]-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 44583580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).