tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate

C34H24N6Na4O14S4 — CID 101417452

IUPACtetrasodium;4-amino-6-[[4-[4-[(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
SMILESCc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)[O-])cc(N)c4c3[O-])c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(N)c2c1[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;
InChIKeyGLNADSQYFUSGOU-GPTZEZBUSA-J
MW960.82 g/mol
LogP-7.26
Rot. Bonds9

About tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate

tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate (PubChem CID 101417452) has the molecular formula C34H24N6Na4O14S4 and a molecular weight of 960.82 g/mol. Its IUPAC name is tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate.

Molecular Properties

Compound Nametetrasodium;4-amino-6-[[4-[4-[(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
PubChem CID101417452
Molecular FormulaC34H24N6Na4O14S4
Molecular Weight960.82 g/mol
Exact Mass959.98
IUPAC Nametetrasodium;4-amino-6-[[4-[4-[(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
SMILESCc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)[O-])cc(N)c4c3[O-])c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(N)c2c1[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;
InChIKeyGLNADSQYFUSGOU-GPTZEZBUSA-J
XLogP-7.26
TPSA370.74 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.82
LogP ≤ 5-7.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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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Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
The IUPAC name of tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate (CID 101417452) is tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate.
What is the SMILES notation for tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
The canonical SMILES for tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate is Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)[O-])cc(N)c4c3[O-])c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])cc(N)c2c1[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
The InChIKey is GLNADSQYFUSGOU-GPTZEZBUSA-J. The full InChI is InChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;.
What are the key properties of tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate?
tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate has a molecular weight of 960.82 g/mol, XLogP of -7.26, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate is sourced from PubChem (CID 101417452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).