diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid

C28H27N7O8S+2 — CID 136786560

IUPACdiazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESNc1ccc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1ccc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)c2ccccc12.[NH4+].[NH4+]
InChIInChI=1S/C28H19N5O8S.2H3N/c29-21-6-5-14-12-18(42(39,40)41)13-24(34)25(14)26(21)33-32-23-8-7-22(19-3-1-2-4-20(19)23)31-30-17-10-15(27(35)36)9-16(11-17)28(37)38;;/h1-13,34H,29H2,(H,35,36)(H,37,38)(H,39,40,41);2*1H3/p+2/b31-30+,33-32+;;
InChIKeyDGBSBSVFFOWENW-MYYXEQMMSA-P
MW621.63 g/mol
LogP7.51
Rot. Bonds7

About diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid

diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 136786560) has the molecular formula C28H27N7O8S+2 and a molecular weight of 621.63 g/mol. Its IUPAC name is diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namediazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
PubChem CID136786560
Molecular FormulaC28H27N7O8S+2
Molecular Weight621.63 g/mol
Exact Mass621.16
IUPAC Namediazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESNc1ccc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1ccc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)c2ccccc12.[NH4+].[NH4+]
InChIInChI=1S/C28H19N5O8S.2H3N/c29-21-6-5-14-12-18(42(39,40)41)13-24(34)25(14)26(21)33-32-23-8-7-22(19-3-1-2-4-20(19)23)31-30-17-10-15(27(35)36)9-16(11-17)28(37)38;;/h1-13,34H,29H2,(H,35,36)(H,37,38)(H,39,40,41);2*1H3/p+2/b31-30+,33-32+;;
InChIKeyDGBSBSVFFOWENW-MYYXEQMMSA-P
XLogP7.51
TPSA297.66 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.63
LogP ≤ 57.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136721090
CID 170853974
CID 170853974
5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane
CID 170841906
6-amino-5-[[4-[4-[(2-amino-8-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137194224
6-amino-4-hydroxy-5-[[2-sulfo-4-[(2-sulfobenzoyl)amino]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135573290
CID 170846621
CID 170846621
7-hydroxy-8-[(4-methylsulfonylnaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid
CID 136508592
6-amino-4-hydroxy-5-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135755784
5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 135827510
disodium;6-amino-4-hydroxy-5-[[4-[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2-sulfonate
CID 165363023
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930
6-hydroxy-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 137281246

Frequently Asked Questions

What is the IUPAC name of diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid (CID 136786560) is diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid is Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1ccc(/N=N/c2cc(C(=O)O)cc(C(=O)O)c2)c2ccccc12.[NH4+].[NH4+].
What is the InChIKey of diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is DGBSBSVFFOWENW-MYYXEQMMSA-P. The full InChI is InChI=1S/C28H19N5O8S.2H3N/c29-21-6-5-14-12-18(42(39,40)41)13-24(34)25(14)26(21)33-32-23-8-7-22(19-3-1-2-4-20(19)23)31-30-17-10-15(27(35)36)9-16(11-17)28(37)38;;/h1-13,34H,29H2,(H,35,36)(H,37,38)(H,39,40,41);2*1H3/p+2/b31-30+,33-32+;;.
What are the key properties of diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid?
diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 621.63 g/mol, XLogP of 7.51, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;5-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 136786560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).