disodium;4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonate

C24H16Cl2N10Na2O6S2 — CID 91982205

IUPACdisodium;4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Nc2nc(Cl)nc(Nc3cccc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)[O-])cc5)n4)c3)n2)cc1.[Na+].[Na+]
InChIInChI=1S/C24H18Cl2N10O6S2.2Na/c25-19-31-21(27-13-4-8-17(9-5-13)43(37,38)39)35-23(33-19)29-15-2-1-3-16(12-15)30-24-34-20(26)32-22(36-24)28-14-6-10-18(11-7-14)44(40,41)42;;/h1-12H,(H,37,38,39)(H,40,41,42)(H2,27,29,31,33,35)(H2,28,30,32,34,36);;/q;2*+1/p-2
InChIKeyABHFMEKGMXWMRF-UHFFFAOYSA-L
MW721.48 g/mol
LogP-1.85
Rot. Bonds10

About disodium;4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonate

disodium;4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonate (PubChem CID 91982205) has the molecular formula C24H16Cl2N10Na2O6S2 and a molecular weight of 721.48 g/mol. Its IUPAC name is disodium;4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonate.

Molecular Properties

Compound Namedisodium;4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonate
PubChem CID91982205
Molecular FormulaC24H16Cl2N10Na2O6S2
Molecular Weight721.48 g/mol
Exact Mass719.99
IUPAC Namedisodium;4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Nc2nc(Cl)nc(Nc3cccc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)[O-])cc5)n4)c3)n2)cc1.[Na+].[Na+]
InChIInChI=1S/C24H18Cl2N10O6S2.2Na/c25-19-31-21(27-13-4-8-17(9-5-13)43(37,38)39)35-23(33-19)29-15-2-1-3-16(12-15)30-24-34-20(26)32-22(36-24)28-14-6-10-18(11-7-14)44(40,41)42;;/h1-12H,(H,37,38,39)(H,40,41,42)(H2,27,29,31,33,35)(H2,28,30,32,34,36);;/q;2*+1/p-2
InChIKeyABHFMEKGMXWMRF-UHFFFAOYSA-L
XLogP-1.85
TPSA239.86 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.48
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze disodium;4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium;4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonate?
The IUPAC name of disodium;4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonate (CID 91982205) is disodium;4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonate.
What is the SMILES notation for disodium;4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonate?
The canonical SMILES for disodium;4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonate is O=S(=O)([O-])c1ccc(Nc2nc(Cl)nc(Nc3cccc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)[O-])cc5)n4)c3)n2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonate?
The InChIKey is ABHFMEKGMXWMRF-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H18Cl2N10O6S2.2Na/c25-19-31-21(27-13-4-8-17(9-5-13)43(37,38)39)35-23(33-19)29-15-2-1-3-16(12-15)30-24-34-20(26)32-22(36-24)28-14-6-10-18(11-7-14)44(40,41)42;;/h1-12H,(H,37,38,39)(H,40,41,42)(H2,27,29,31,33,35)(H2,28,30,32,34,36);;/q;2*+1/p-2.
What are the key properties of disodium;4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonate?
disodium;4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonate has a molecular weight of 721.48 g/mol, XLogP of -1.85, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[[4-chloro-6-[3-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonate is sourced from PubChem (CID 91982205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).