bis(3-[(4-diazonionaphthalen-1-yl)diazenyl]benzenesulfonate);sulfuric acid

C32H22N8O10S3 — CID 170845267

IUPACbis(3-[(4-diazonionaphthalen-1-yl)diazenyl]benzenesulfonate);sulfuric acid
SMILESN#[N+]c1ccc(/N=N/c2cccc(S(=O)(=O)[O-])c2)c2ccccc12.N#[N+]c1ccc(/N=N/c2cccc(S(=O)(=O)[O-])c2)c2ccccc12.O=S(=O)(O)O
InChIInChI=1S/2C16H10N4O3S.H2O4S/c2*17-18-15-8-9-16(14-7-2-1-6-13(14)15)20-19-11-4-3-5-12(10-11)24(21,22)23;1-5(2,3)4/h2*1-10H;(H2,1,2,3,4)/b2*20-19+;
InChIKeyILZDMJTXWHOGOU-FFRZOONGSA-N
MW774.78 g/mol
LogP8.63
Rot. Bonds6

About bis(3-[(4-diazonionaphthalen-1-yl)diazenyl]benzenesulfonate);sulfuric acid

bis(3-[(4-diazonionaphthalen-1-yl)diazenyl]benzenesulfonate);sulfuric acid (PubChem CID 170845267) has the molecular formula C32H22N8O10S3 and a molecular weight of 774.78 g/mol. Its IUPAC name is bis(3-[(4-diazonionaphthalen-1-yl)diazenyl]benzenesulfonate);sulfuric acid.

Molecular Properties

Compound Namebis(3-[(4-diazonionaphthalen-1-yl)diazenyl]benzenesulfonate);sulfuric acid
PubChem CID170845267
Molecular FormulaC32H22N8O10S3
Molecular Weight774.78 g/mol
Exact Mass774.06
IUPAC Namebis(3-[(4-diazonionaphthalen-1-yl)diazenyl]benzenesulfonate);sulfuric acid
SMILESN#[N+]c1ccc(/N=N/c2cccc(S(=O)(=O)[O-])c2)c2ccccc12.N#[N+]c1ccc(/N=N/c2cccc(S(=O)(=O)[O-])c2)c2ccccc12.O=S(=O)(O)O
InChIInChI=1S/2C16H10N4O3S.H2O4S/c2*17-18-15-8-9-16(14-7-2-1-6-13(14)15)20-19-11-4-3-5-12(10-11)24(21,22)23;1-5(2,3)4/h2*1-10H;(H2,1,2,3,4)/b2*20-19+;
InChIKeyILZDMJTXWHOGOU-FFRZOONGSA-N
XLogP8.63
TPSA294.74 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.78
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate
CID 102267652
8-amino-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87409528
trisodium;7-amino-4-hydroxy-3-[[7-sulfonato-4-[[4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565434
5-amino-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87411050
dipotassium;chromium(3+);bis(3-[(8-oxidoquinolin-5-yl)diazenyl]benzenesulfonate);quinolin-8-olate
CID 165363907
5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 88888450
CID 131883437
CID 131883437
CID 57354251
CID 57354251
8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid
CID 147459915
3-[(4-amino-6-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonamide
CID 162662188
3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid
CID 20764494
dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate
CID 136863325

Frequently Asked Questions

What is the IUPAC name of bis(3-[(4-diazonionaphthalen-1-yl)diazenyl]benzenesulfonate);sulfuric acid?
The IUPAC name of bis(3-[(4-diazonionaphthalen-1-yl)diazenyl]benzenesulfonate);sulfuric acid (CID 170845267) is bis(3-[(4-diazonionaphthalen-1-yl)diazenyl]benzenesulfonate);sulfuric acid.
What is the SMILES notation for bis(3-[(4-diazonionaphthalen-1-yl)diazenyl]benzenesulfonate);sulfuric acid?
The canonical SMILES for bis(3-[(4-diazonionaphthalen-1-yl)diazenyl]benzenesulfonate);sulfuric acid is N#[N+]c1ccc(/N=N/c2cccc(S(=O)(=O)[O-])c2)c2ccccc12.N#[N+]c1ccc(/N=N/c2cccc(S(=O)(=O)[O-])c2)c2ccccc12.O=S(=O)(O)O.
What is the InChIKey of bis(3-[(4-diazonionaphthalen-1-yl)diazenyl]benzenesulfonate);sulfuric acid?
The InChIKey is ILZDMJTXWHOGOU-FFRZOONGSA-N. The full InChI is InChI=1S/2C16H10N4O3S.H2O4S/c2*17-18-15-8-9-16(14-7-2-1-6-13(14)15)20-19-11-4-3-5-12(10-11)24(21,22)23;1-5(2,3)4/h2*1-10H;(H2,1,2,3,4)/b2*20-19+;.
What are the key properties of bis(3-[(4-diazonionaphthalen-1-yl)diazenyl]benzenesulfonate);sulfuric acid?
bis(3-[(4-diazonionaphthalen-1-yl)diazenyl]benzenesulfonate);sulfuric acid has a molecular weight of 774.78 g/mol, XLogP of 8.63, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[(4-diazonionaphthalen-1-yl)diazenyl]benzenesulfonate);sulfuric acid is sourced from PubChem (CID 170845267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).