trisodium;3-hydroxy-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate

C20H11N2Na3O10S3 — CID 13506

IUPACtrisodium;3-hydroxy-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-21+;;;
InChIKeyWLDHEUZGFKACJH-ZRUFZDNISA-K
MW604.48 g/mol
LogP-6.16
Rot. Bonds5

About trisodium;3-hydroxy-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate

trisodium;3-hydroxy-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate (PubChem CID 13506) has the molecular formula C20H11N2Na3O10S3 and a molecular weight of 604.48 g/mol. Its IUPAC name is trisodium;3-hydroxy-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

Compound Nametrisodium;3-hydroxy-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate
PubChem CID13506
Molecular FormulaC20H11N2Na3O10S3
Molecular Weight604.48 g/mol
Exact Mass603.93
IUPAC Nametrisodium;3-hydroxy-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate
SMILESO=S(=O)([O-])c1ccc2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-21+;;;
InChIKeyWLDHEUZGFKACJH-ZRUFZDNISA-K
XLogP-6.16
TPSA216.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.48
LogP ≤ 5-6.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

C.I. Acid Orange 7
CID 135442941
1-Naphthalenesulfonic acid, 3-hydroxy-4-(2-(1-hydroxy-2-naphthalenyl)diazenyl)-
CID 19098
E129
CID 33258
C.I. Acid Orange 10
CID 16015
FD&C yellow 6
CID 17730
C.I. Acid Red 114
CID 22960
4-Hydroxy-3-((4-sulpho-1-naphthyl)azo)naphthalene-1-sulphonic acid
CID 19119
Barium lithol red
CID 14199
Azorubin
CID 135436509
C.I. Acid Red 18, trisodium salt
CID 17466
Acid Red 26
CID 19579
Azorubine
CID 19118

Frequently Asked Questions

What is the IUPAC name of trisodium;3-hydroxy-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate?
The IUPAC name of trisodium;3-hydroxy-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate (CID 13506) is trisodium;3-hydroxy-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate.
What is the SMILES notation for trisodium;3-hydroxy-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate?
The canonical SMILES for trisodium;3-hydroxy-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate is O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-hydroxy-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate?
The InChIKey is WLDHEUZGFKACJH-ZRUFZDNISA-K. The full InChI is InChI=1S/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-21+;;;.
What are the key properties of trisodium;3-hydroxy-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate?
trisodium;3-hydroxy-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 604.48 g/mol, XLogP of -6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-hydroxy-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 13506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).