tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate

C42H25N7Na4O13S4 — CID 17263

IUPACtetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate
SMILESO=S(=O)([O-])c1ccc(S(=O)(=O)[O-])c(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4c(O)c(S(=O)(=O)[O-])cc5cc(Nc6ccccc6)ccc45)c4ccccc34)c3cc(S(=O)(=O)[O-])ccc23)c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C42H29N7O13S4.4Na/c50-42-40(66(60,61)62)21-24-20-26(43-25-6-2-1-3-7-25)10-13-29(24)41(42)49-47-35-16-15-34(30-8-4-5-9-31(30)35)44-46-37-18-17-36(32-14-11-27(22-33(32)37)63(51,52)53)45-48-38-23-28(64(54,55)56)12-19-39(38)65(57,58)59;;;;/h1-23,43,50H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4/b46-44+,48-45+,49-47+;;;;
InChIKeyNOLWERPIRNKCII-BKTMREPHSA-J
MW1055.93 g/mol
LogP-2.53
Rot. Bonds12

About tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate

tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate (PubChem CID 17263) has the molecular formula C42H25N7Na4O13S4 and a molecular weight of 1055.93 g/mol. Its IUPAC name is tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate.

Molecular Properties

Compound Nametetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate
PubChem CID17263
Molecular FormulaC42H25N7Na4O13S4
Molecular Weight1055.93 g/mol
Exact Mass1055.00
IUPAC Nametetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate
SMILESO=S(=O)([O-])c1ccc(S(=O)(=O)[O-])c(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4c(O)c(S(=O)(=O)[O-])cc5cc(Nc6ccccc6)ccc45)c4ccccc34)c3cc(S(=O)(=O)[O-])ccc23)c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C42H29N7O13S4.4Na/c50-42-40(66(60,61)62)21-24-20-26(43-25-6-2-1-3-7-25)10-13-29(24)41(42)49-47-35-16-15-34(30-8-4-5-9-31(30)35)44-46-37-18-17-36(32-14-11-27(22-33(32)37)63(51,52)53)45-48-38-23-28(64(54,55)56)12-19-39(38)65(57,58)59;;;;/h1-23,43,50H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4/b46-44+,48-45+,49-47+;;;;
InChIKeyNOLWERPIRNKCII-BKTMREPHSA-J
XLogP-2.53
TPSA335.22 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.93
LogP ≤ 5-2.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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'}

Analyze tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate with MolForge

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Related Compounds

disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135755703
3-hydroxy-7-sulfo-4-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 162315735
3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723
2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
CID 135697795
sodium 3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135436497
tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
CID 172688639
sodium;hydride;3-hydroxy-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 173363893
trilithium;3-hydroxy-4-(4H-naphthalen-4-id-1-yldiazenyl)naphthalene-2,7-disulfonate;sulfur trioxide
CID 160673317
pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 102269175
tetrasodium;2-[[4-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate
CID 90471304
trisodium;tris(7-anilino-4-hydroxy-3-[(2,4,5-trimethylphenyl)diazenyl]naphthalene-2-sulfonate);tris(N-methyl-4-(methyldiazenyl)benzenesulfonamide)
CID 165006394
tetrasodium;3-[[4-[[4-[(4-amino-3-sulfonatophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-7-benzamido-4-hydroxynaphthalene-2-sulfonate
CID 171391234

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate?
The IUPAC name of tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate (CID 17263) is tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate.
What is the SMILES notation for tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate?
The canonical SMILES for tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate is O=S(=O)([O-])c1ccc(S(=O)(=O)[O-])c(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4c(O)c(S(=O)(=O)[O-])cc5cc(Nc6ccccc6)ccc45)c4ccccc34)c3cc(S(=O)(=O)[O-])ccc23)c1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate?
The InChIKey is NOLWERPIRNKCII-BKTMREPHSA-J. The full InChI is InChI=1S/C42H29N7O13S4.4Na/c50-42-40(66(60,61)62)21-24-20-26(43-25-6-2-1-3-7-25)10-13-29(24)41(42)49-47-35-16-15-34(30-8-4-5-9-31(30)35)44-46-37-18-17-36(32-14-11-27(22-33(32)37)63(51,52)53)45-48-38-23-28(64(54,55)56)12-19-39(38)65(57,58)59;;;;/h1-23,43,50H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4/b46-44+,48-45+,49-47+;;;;.
What are the key properties of tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate?
tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate has a molecular weight of 1055.93 g/mol, XLogP of -2.53, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-[[4-[[4-[(6-anilino-2-hydroxy-3-sulfonatonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate is sourced from PubChem (CID 17263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).