2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid

C27H19N7O12S2 — CID 136784489

IUPAC2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid
SMILESO=C(O)c1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(/N=c3/[nH]c(O)n/c(=N\c4ccccc4C(=O)O)[nH]3)c2c1O
InChIInChI=1S/C27H19N7O12S2/c35-22-20-12(10-19(48(44,45)46)21(22)34-33-17-8-4-2-6-15(17)24(38)39)9-13(47(41,42)43)11-18(20)29-26-30-25(31-27(40)32-26)28-16-7-3-1-5-14(16)23(36)37/h1-11,35H,(H,36,37)(H,38,39)(H,41,42,43)(H,44,45,46)(H3,28,29,30,31,32,40)/b34-33+
InChIKeyZBSNVMURHJTEMX-JEIPZWNWSA-N
MW697.62 g/mol
LogP3.07
Rot. Bonds8

About 2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid

2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid (PubChem CID 136784489) has the molecular formula C27H19N7O12S2 and a molecular weight of 697.62 g/mol. Its IUPAC name is 2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid
PubChem CID136784489
Molecular FormulaC27H19N7O12S2
Molecular Weight697.62 g/mol
Exact Mass697.05
IUPAC Name2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid
SMILESO=C(O)c1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(/N=c3/[nH]c(O)n/c(=N\c4ccccc4C(=O)O)[nH]3)c2c1O
InChIInChI=1S/C27H19N7O12S2/c35-22-20-12(10-19(48(44,45)46)21(22)34-33-17-8-4-2-6-15(17)24(38)39)9-13(47(41,42)43)11-18(20)29-26-30-25(31-27(40)32-26)28-16-7-3-1-5-14(16)23(36)37/h1-11,35H,(H,36,37)(H,38,39)(H,41,42,43)(H,44,45,46)(H3,28,29,30,31,32,40)/b34-33+
InChIKeyZBSNVMURHJTEMX-JEIPZWNWSA-N
XLogP3.07
TPSA317.71 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.62
LogP ≤ 53.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid with MolForge

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Related Compounds

CID 170840187
CID 170840187
5-[[6-chloro-4-[5-[[6-chloro-4-(3-sulfophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136778456
CID 170845283
CID 170845283
5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136731359
CID 170840400
CID 170840400
5-acetamido-3-[(2-benzoylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136804152
disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469
(E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid
CID 136771305
2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane
CID 142166382
sodium 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate
CID 136502137
2-[[1,8-dihydroxy-7-(naphthalen-1-yldiazenyl)-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid
CID 135980683
CID 170842443
CID 170842443

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid?
The IUPAC name of 2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid (CID 136784489) is 2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid?
The canonical SMILES for 2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid is O=C(O)c1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(/N=c3/[nH]c(O)n/c(=N\c4ccccc4C(=O)O)[nH]3)c2c1O.
What is the InChIKey of 2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid?
The InChIKey is ZBSNVMURHJTEMX-JEIPZWNWSA-N. The full InChI is InChI=1S/C27H19N7O12S2/c35-22-20-12(10-19(48(44,45)46)21(22)34-33-17-8-4-2-6-15(17)24(38)39)9-13(47(41,42)43)11-18(20)29-26-30-25(31-27(40)32-26)28-16-7-3-1-5-14(16)23(36)37/h1-11,35H,(H,36,37)(H,38,39)(H,41,42,43)(H,44,45,46)(H3,28,29,30,31,32,40)/b34-33+.
What are the key properties of 2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid?
2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid has a molecular weight of 697.62 g/mol, XLogP of 3.07, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid is sourced from PubChem (CID 136784489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).