disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate

C22H14N4Na2O7S2 — CID 20170

IUPACdisodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2ccc(/N=N/c3c(O)ccc4ccccc34)c(S(=O)(=O)[O-])c2)cc1.[Na+].[Na+]
InChIInChI=1S/C22H16N4O7S2.2Na/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b24-23+,26-25+;;
InChIKeyVVAVKBBTPWYADW-RVTJCSDESA-L
MW556.49 g/mol
LogP-0.81
Rot. Bonds6

About disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate

disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate (PubChem CID 20170) has the molecular formula C22H14N4Na2O7S2 and a molecular weight of 556.49 g/mol. Its IUPAC name is disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
PubChem CID20170
Molecular FormulaC22H14N4Na2O7S2
Molecular Weight556.49 g/mol
Exact Mass556.01
IUPAC Namedisodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(/N=N/c2ccc(/N=N/c3c(O)ccc4ccccc34)c(S(=O)(=O)[O-])c2)cc1.[Na+].[Na+]
InChIInChI=1S/C22H16N4O7S2.2Na/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b24-23+,26-25+;;
InChIKeyVVAVKBBTPWYADW-RVTJCSDESA-L
XLogP-0.81
TPSA184.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.49
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
CID 158079681
cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol
CID 139171779
sodium 6-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135666569
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate
CID 135462996
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1,5-disulfonate
CID 3034835
CID 170843851
CID 170843851
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate
CID 136784995
1-[[4-[[4-(hydroxymethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol
CID 149280827
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]-N-oxobenzenesulfonamide
CID 147622226

Frequently Asked Questions

What is the IUPAC name of disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate?
The IUPAC name of disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate (CID 20170) is disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate.
What is the SMILES notation for disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate?
The canonical SMILES for disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(/N=N/c2ccc(/N=N/c3c(O)ccc4ccccc34)c(S(=O)(=O)[O-])c2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate?
The InChIKey is VVAVKBBTPWYADW-RVTJCSDESA-L. The full InChI is InChI=1S/C22H16N4O7S2.2Na/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2/b24-23+,26-25+;;.
What are the key properties of disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate?
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate has a molecular weight of 556.49 g/mol, XLogP of -0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate is sourced from PubChem (CID 20170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).