7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid

C33H27N9O11S3 — CID 136656444

IUPAC7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c(C)c2)[nH]c(=O)n1
InChIInChI=1S/C33H27N9O11S3/c1-18-12-20(8-10-27(18)42-41-22-7-6-19-13-25(55(47,48)49)17-30(26(19)15-22)56(50,51)52)34-31-36-32(38-33(43)37-31)35-28-11-9-23(16-29(28)53-2)40-39-21-4-3-5-24(14-21)54(44,45)46/h3-17H,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H3,34,35,36,37,38,43)/b40-39+,42-41+
InChIKeyMBTQQRVFGQGEBG-HHKNSCEGSA-N
MW821.83 g/mol
LogP6.69
Rot. Bonds12

About 7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid

7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 136656444) has the molecular formula C33H27N9O11S3 and a molecular weight of 821.83 g/mol. Its IUPAC name is 7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
PubChem CID136656444
Molecular FormulaC33H27N9O11S3
Molecular Weight821.83 g/mol
Exact Mass821.10
IUPAC Name7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c(C)c2)[nH]c(=O)n1
InChIInChI=1S/C33H27N9O11S3/c1-18-12-20(8-10-27(18)42-41-22-7-6-19-13-25(55(47,48)49)17-30(26(19)15-22)56(50,51)52)34-31-36-32(38-33(43)37-31)35-28-11-9-23(16-29(28)53-2)40-39-21-4-3-5-24(14-21)54(44,45)46/h3-17H,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H3,34,35,36,37,38,43)/b40-39+,42-41+
InChIKeyMBTQQRVFGQGEBG-HHKNSCEGSA-N
XLogP6.69
TPSA304.48 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500821.83
LogP ≤ 56.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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 7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid with MolForge

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Related Compounds

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
2-[[4-[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136652651
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
7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 136784926
7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89321172
7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89047064
2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 136849183
4,6-bis[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-1H-1,3,5-triazin-2-one
CID 136648455
7-[[4-[[4-chloro-6-[3-(2,3-dibromopropanoylamino)anilino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 90368939
sodium 7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]carbamoylamino]-2-methylphenyl]diazenyl]-3-sulfonaphthalene-1-sulfonate
CID 23668789
2-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-3-(3-sulfopropoxy)phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59237665
4-[[4-(3,4-dimethylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid;methane
CID 162033902

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The IUPAC name of 7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid (CID 136656444) is 7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The canonical SMILES for 7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid is COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1Nc1nc(Nc2ccc(/N=N/c3ccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4c3)c(C)c2)[nH]c(=O)n1.
What is the InChIKey of 7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid?
The InChIKey is MBTQQRVFGQGEBG-HHKNSCEGSA-N. The full InChI is InChI=1S/C33H27N9O11S3/c1-18-12-20(8-10-27(18)42-41-22-7-6-19-13-25(55(47,48)49)17-30(26(19)15-22)56(50,51)52)34-31-36-32(38-33(43)37-31)35-28-11-9-23(16-29(28)53-2)40-39-21-4-3-5-24(14-21)54(44,45)46/h3-17H,1-2H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H3,34,35,36,37,38,43)/b40-39+,42-41+.
What are the key properties of 7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid?
7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 821.83 g/mol, XLogP of 6.69, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 136656444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).