2-[[2-amino-6-[[4-[[6-amino-5-[(2,5-disulfophenyl)diazenyl]-2-pyridinyl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-3-pyridinyl]diazenyl]benzene-1,4-disulfonic acid

C25H21N13O13S4 — CID 136607811

IUPAC2-[[2-amino-6-[[4-[[6-amino-5-[(2,5-disulfophenyl)diazenyl]-2-pyridinyl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-3-pyridinyl]diazenyl]benzene-1,4-disulfonic acid
SMILESNc1nc(Nc2nc(O)nc(Nc3ccc(/N=N/c4cc(S(=O)(=O)O)ccc4S(=O)(=O)O)c(N)n3)n2)ccc1/N=N/c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
InChIInChI=1S/C25H21N13O13S4/c26-21-13(35-37-15-9-11(52(40,41)42)1-5-17(15)54(46,47)48)3-7-19(28-21)30-23-32-24(34-25(39)33-23)31-20-8-4-14(22(27)29-20)36-38-16-10-12(53(43,44)45)2-6-18(16)55(49,50)51/h1-10H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H7,26,27,28,29,30,31,32,33,34,39)/b37-35+,38-36+
InChIKeyFLIYAWLYVFSQGL-ATXIYDNESA-N
MW839.79 g/mol
LogP2.84
Rot. Bonds12

About 2-[[2-amino-6-[[4-[[6-amino-5-[(2,5-disulfophenyl)diazenyl]-2-pyridinyl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-3-pyridinyl]diazenyl]benzene-1,4-disulfonic acid

2-[[2-amino-6-[[4-[[6-amino-5-[(2,5-disulfophenyl)diazenyl]-2-pyridinyl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-3-pyridinyl]diazenyl]benzene-1,4-disulfonic acid (PubChem CID 136607811) has the molecular formula C25H21N13O13S4 and a molecular weight of 839.79 g/mol. Its IUPAC name is 2-[[2-amino-6-[[4-[[6-amino-5-[(2,5-disulfophenyl)diazenyl]-2-pyridinyl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-3-pyridinyl]diazenyl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[2-amino-6-[[4-[[6-amino-5-[(2,5-disulfophenyl)diazenyl]-2-pyridinyl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-3-pyridinyl]diazenyl]benzene-1,4-disulfonic acid
PubChem CID136607811
Molecular FormulaC25H21N13O13S4
Molecular Weight839.79 g/mol
Exact Mass839.03
IUPAC Name2-[[2-amino-6-[[4-[[6-amino-5-[(2,5-disulfophenyl)diazenyl]-2-pyridinyl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-3-pyridinyl]diazenyl]benzene-1,4-disulfonic acid
SMILESNc1nc(Nc2nc(O)nc(Nc3ccc(/N=N/c4cc(S(=O)(=O)O)ccc4S(=O)(=O)O)c(N)n3)n2)ccc1/N=N/c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O
InChIInChI=1S/C25H21N13O13S4/c26-21-13(35-37-15-9-11(52(40,41)42)1-5-17(15)54(46,47)48)3-7-19(28-21)30-23-32-24(34-25(39)33-23)31-20-8-4-14(22(27)29-20)36-38-16-10-12(53(43,44)45)2-6-18(16)55(49,50)51/h1-10H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H7,26,27,28,29,30,31,32,33,34,39)/b37-35+,38-36+
InChIKeyFLIYAWLYVFSQGL-ATXIYDNESA-N
XLogP2.84
TPSA427.70 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.79
LogP ≤ 52.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[2-amino-6-[[4-[[6-amino-5-[(2,5-disulfophenyl)diazenyl]-2-pyridinyl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-3-pyridinyl]diazenyl]benzene-1,4-disulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 11970962
2-[(6-acetamido-2-formamido-3-pyridinyl)diazenyl]benzene-1,4-disulfonic acid;ethane
CID 143444200
2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid
CID 89224120
4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid
CID 135570875
4-amino-3,6-bis[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135730189
5-amino-3-[[5-[[4,6-bis(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 177460697
3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135966889
1-amino-4-[[2-sulfo-5-[[4-(3-sulfoanilino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 23399267
3-amino-4-[[5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 23399330
2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 57111952
2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 89345714
CID 170843215
CID 170843215

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-6-[[4-[[6-amino-5-[(2,5-disulfophenyl)diazenyl]-2-pyridinyl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-3-pyridinyl]diazenyl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[2-amino-6-[[4-[[6-amino-5-[(2,5-disulfophenyl)diazenyl]-2-pyridinyl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-3-pyridinyl]diazenyl]benzene-1,4-disulfonic acid (CID 136607811) is 2-[[2-amino-6-[[4-[[6-amino-5-[(2,5-disulfophenyl)diazenyl]-2-pyridinyl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-3-pyridinyl]diazenyl]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[2-amino-6-[[4-[[6-amino-5-[(2,5-disulfophenyl)diazenyl]-2-pyridinyl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-3-pyridinyl]diazenyl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[2-amino-6-[[4-[[6-amino-5-[(2,5-disulfophenyl)diazenyl]-2-pyridinyl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-3-pyridinyl]diazenyl]benzene-1,4-disulfonic acid is Nc1nc(Nc2nc(O)nc(Nc3ccc(/N=N/c4cc(S(=O)(=O)O)ccc4S(=O)(=O)O)c(N)n3)n2)ccc1/N=N/c1cc(S(=O)(=O)O)ccc1S(=O)(=O)O.
What is the InChIKey of 2-[[2-amino-6-[[4-[[6-amino-5-[(2,5-disulfophenyl)diazenyl]-2-pyridinyl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-3-pyridinyl]diazenyl]benzene-1,4-disulfonic acid?
The InChIKey is FLIYAWLYVFSQGL-ATXIYDNESA-N. The full InChI is InChI=1S/C25H21N13O13S4/c26-21-13(35-37-15-9-11(52(40,41)42)1-5-17(15)54(46,47)48)3-7-19(28-21)30-23-32-24(34-25(39)33-23)31-20-8-4-14(22(27)29-20)36-38-16-10-12(53(43,44)45)2-6-18(16)55(49,50)51/h1-10H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H7,26,27,28,29,30,31,32,33,34,39)/b37-35+,38-36+.
What are the key properties of 2-[[2-amino-6-[[4-[[6-amino-5-[(2,5-disulfophenyl)diazenyl]-2-pyridinyl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-3-pyridinyl]diazenyl]benzene-1,4-disulfonic acid?
2-[[2-amino-6-[[4-[[6-amino-5-[(2,5-disulfophenyl)diazenyl]-2-pyridinyl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-3-pyridinyl]diazenyl]benzene-1,4-disulfonic acid has a molecular weight of 839.79 g/mol, XLogP of 2.84, 12 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-6-[[4-[[6-amino-5-[(2,5-disulfophenyl)diazenyl]-2-pyridinyl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-3-pyridinyl]diazenyl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 136607811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).