2-[[4-[[7-[(2-carboxyphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid

C27H19N7O9S — CID 158894990

IUPAC2-[[4-[[7-[(2-carboxyphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NN=C1C=Cc2cc(S(=O)(=O)O)cc(Nc3nc(O)nc(Nc4ccccc4C(=O)O)n3)c2C1=O
InChIInChI=1S/C27H19N7O9S/c35-22-19(34-33-18-8-4-2-6-16(18)24(38)39)10-9-13-11-14(44(41,42)43)12-20(21(13)22)29-26-30-25(31-27(40)32-26)28-17-7-3-1-5-15(17)23(36)37/h1-12,33H,(H,36,37)(H,38,39)(H,41,42,43)(H3,28,29,30,31,32,40)
InChIKeyAVVMDZFJLOERPQ-UHFFFAOYSA-N
MW617.56 g/mol
LogP3.39
Rot. Bonds9

About 2-[[4-[[7-[(2-carboxyphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid

2-[[4-[[7-[(2-carboxyphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 158894990) has the molecular formula C27H19N7O9S and a molecular weight of 617.56 g/mol. Its IUPAC name is 2-[[4-[[7-[(2-carboxyphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[7-[(2-carboxyphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID158894990
Molecular FormulaC27H19N7O9S
Molecular Weight617.56 g/mol
Exact Mass617.10
IUPAC Name2-[[4-[[7-[(2-carboxyphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NN=C1C=Cc2cc(S(=O)(=O)O)cc(Nc3nc(O)nc(Nc4ccccc4C(=O)O)n3)c2C1=O
InChIInChI=1S/C27H19N7O9S/c35-22-19(34-33-18-8-4-2-6-16(18)24(38)39)10-9-13-11-14(44(41,42)43)12-20(21(13)22)29-26-30-25(31-27(40)32-26)28-17-7-3-1-5-15(17)23(36)37/h1-12,33H,(H,36,37)(H,38,39)(H,41,42,43)(H3,28,29,30,31,32,40)
InChIKeyAVVMDZFJLOERPQ-UHFFFAOYSA-N
XLogP3.39
TPSA253.39 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.56
LogP ≤ 53.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_acid_A(19)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6Z)-4-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-5-oxo-6-[(5-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2-sulfonic acid
CID 122425185
2-[[4-chloro-6-[3-[(2E)-2-[8-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid
CID 6912075
trisodium;2-[[4-oxido-6-[(8-oxido-3,6-disulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate
CID 101145970
2-[[4-amino-6-[[(7E)-8-oxo-6-sulfo-7-[(6-sulfo-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-sulfobenzoic acid
CID 10952812
2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid
CID 135587717
trisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate
CID 101145753
(3Z)-5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
CID 5384814
2-[(2Z)-2-[(5E)-2,6-dioxo-5-[(3-sulfophenyl)hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]benzoic acid
CID 20832866
2-[[4-[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 89346808
(3Z)-5-[[4-morpholin-4-yl-6-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[[(7Z)-8-oxo-7-(phenylhydrazinylidene)-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
CID 25087847
2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid
CID 136591939
pentasodium;2-[[4-chloro-6-[[(7Z)-8-oxo-3,6-disulfonato-7-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-sulfonatobenzoate
CID 20846326

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[7-[(2-carboxyphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 2-[[4-[[7-[(2-carboxyphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid (CID 158894990) is 2-[[4-[[7-[(2-carboxyphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[[7-[(2-carboxyphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[[7-[(2-carboxyphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid is O=C(O)c1ccccc1NN=C1C=Cc2cc(S(=O)(=O)O)cc(Nc3nc(O)nc(Nc4ccccc4C(=O)O)n3)c2C1=O.
What is the InChIKey of 2-[[4-[[7-[(2-carboxyphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is AVVMDZFJLOERPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N7O9S/c35-22-19(34-33-18-8-4-2-6-16(18)24(38)39)10-9-13-11-14(44(41,42)43)12-20(21(13)22)29-26-30-25(31-27(40)32-26)28-17-7-3-1-5-15(17)23(36)37/h1-12,33H,(H,36,37)(H,38,39)(H,41,42,43)(H3,28,29,30,31,32,40).
What are the key properties of 2-[[4-[[7-[(2-carboxyphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid?
2-[[4-[[7-[(2-carboxyphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 617.56 g/mol, XLogP of 3.39, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[7-[(2-carboxyphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 158894990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).