3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid

C22H20N6O6S2 — CID 20677980

IUPAC3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
SMILESCc1nc(C)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(C)c2)n1
InChIInChI=1S/C22H20N6O6S2/c1-12-9-15(26-22-24-13(2)23-14(3)25-22)7-8-19(12)28-27-16-10-18-17(21(11-16)36(32,33)34)5-4-6-20(18)35(29,30)31/h4-11H,1-3H3,(H,29,30,31)(H,32,33,34)(H,23,24,25,26)/b28-27+
InChIKeyKKVRHEHRAPDADH-BYYHNAKLSA-N
MW528.57 g/mol
LogP4.60
Rot. Bonds6

About 3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 20677980) has the molecular formula C22H20N6O6S2 and a molecular weight of 528.57 g/mol. Its IUPAC name is 3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
PubChem CID20677980
Molecular FormulaC22H20N6O6S2
Molecular Weight528.57 g/mol
Exact Mass528.09
IUPAC Name3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
SMILESCc1nc(C)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(C)c2)n1
InChIInChI=1S/C22H20N6O6S2/c1-12-9-15(26-22-24-13(2)23-14(3)25-22)7-8-19(12)28-27-16-10-18-17(21(11-16)36(32,33)34)5-4-6-20(18)35(29,30)31/h4-11H,1-3H3,(H,29,30,31)(H,32,33,34)(H,23,24,25,26)/b28-27+
InChIKeyKKVRHEHRAPDADH-BYYHNAKLSA-N
XLogP4.60
TPSA184.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

3-[[2-acetamido-4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 20677974
3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 136647650
3-[[2-methyl-4-(methylamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 21351279
3-[[4-[[4-chloro-6-[4-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 90368920
3-[[4-[[4-[[4-[4-[[4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]diazenyl]-3-methylanilino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]phenyl]sulfonylamino]naphthalene-1,5-disulfonic acid
CID 135965486
3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyanilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 136609258
3-[[2-acetamido-4-[[4-chloro-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 132582656
disodium;N-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate
CID 101147844
7-[(2,4-dimethylphenyl)diazenyl]-5-methylnaphthalene-1-sulfonic acid
CID 123706103
3-[[4-[[N-carbamoyl-N'-[1-[3-(carbamoylamino)-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]ethenyl]carbamimidoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 173470870
3-[[4-[chloro-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 89402252
2-[[4,6-bis[4-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-3-methylanilino]-1,3,5-triazin-2-yl]amino]ethanol
CID 59733823

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?
The IUPAC name of 3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 20677980) is 3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?
The canonical SMILES for 3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid is Cc1nc(C)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c(C)c2)n1.
What is the InChIKey of 3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?
The InChIKey is KKVRHEHRAPDADH-BYYHNAKLSA-N. The full InChI is InChI=1S/C22H20N6O6S2/c1-12-9-15(26-22-24-13(2)23-14(3)25-22)7-8-19(12)28-27-16-10-18-17(21(11-16)36(32,33)34)5-4-6-20(18)35(29,30)31/h4-11H,1-3H3,(H,29,30,31)(H,32,33,34)(H,23,24,25,26)/b28-27+.
What are the key properties of 3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?
3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 528.57 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 20677980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).