tetrasodium;6-amino-5-[[4-[[[4-[(2-amino-8-oxido-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfoanilino]-oxidomethylidene]amino]-2-sulfophenyl]diazenyl]-4-oxidonaphthalene-2-sulfonate

C33H22N8Na4O15S4 — CID 136863147

IUPACtetrasodium;6-amino-5-[[4-[[[4-[(2-amino-8-oxido-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfoanilino]-oxidomethylidene]amino]-2-sulfophenyl]diazenyl]-4-oxidonaphthalene-2-sulfonate
SMILESNc1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1/N=N/c1ccc(/N=C(\[O-])Nc2ccc(/N=N/c3c(N)ccc4cc(S(=O)(=O)O)cc([O-])c34)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C33H26N8O15S4.4Na/c34-21-5-1-15-9-19(57(45,46)47)13-25(42)29(15)31(21)40-38-23-7-3-17(11-27(23)59(51,52)53)36-33(44)37-18-4-8-24(28(12-18)60(54,55)56)39-41-32-22(35)6-2-16-10-20(58(48,49)50)14-26(43)30(16)32;;;;/h1-14,42-43H,34-35H2,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4/b40-38+,41-39+;;;;
InChIKeyZXRQHEAKVNYRIS-RRJGSHPESA-J
MW990.81 g/mol
LogP-8.74
Rot. Bonds10

About tetrasodium;6-amino-5-[[4-[[[4-[(2-amino-8-oxido-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfoanilino]-oxidomethylidene]amino]-2-sulfophenyl]diazenyl]-4-oxidonaphthalene-2-sulfonate

tetrasodium;6-amino-5-[[4-[[[4-[(2-amino-8-oxido-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfoanilino]-oxidomethylidene]amino]-2-sulfophenyl]diazenyl]-4-oxidonaphthalene-2-sulfonate (PubChem CID 136863147) has the molecular formula C33H22N8Na4O15S4 and a molecular weight of 990.81 g/mol. Its IUPAC name is tetrasodium;6-amino-5-[[4-[[[4-[(2-amino-8-oxido-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfoanilino]-oxidomethylidene]amino]-2-sulfophenyl]diazenyl]-4-oxidonaphthalene-2-sulfonate.

Molecular Properties

Compound Nametetrasodium;6-amino-5-[[4-[[[4-[(2-amino-8-oxido-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfoanilino]-oxidomethylidene]amino]-2-sulfophenyl]diazenyl]-4-oxidonaphthalene-2-sulfonate
PubChem CID136863147
Molecular FormulaC33H22N8Na4O15S4
Molecular Weight990.81 g/mol
Exact Mass989.97
IUPAC Nametetrasodium;6-amino-5-[[4-[[[4-[(2-amino-8-oxido-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfoanilino]-oxidomethylidene]amino]-2-sulfophenyl]diazenyl]-4-oxidonaphthalene-2-sulfonate
SMILESNc1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1/N=N/c1ccc(/N=C(\[O-])Nc2ccc(/N=N/c3c(N)ccc4cc(S(=O)(=O)O)cc([O-])c34)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C33H26N8O15S4.4Na/c34-21-5-1-15-9-19(57(45,46)47)13-25(42)29(15)31(21)40-38-23-7-3-17(11-27(23)59(51,52)53)36-33(44)37-18-4-8-24(28(12-18)60(54,55)56)39-41-32-22(35)6-2-16-10-20(58(48,49)50)14-26(43)30(16)32;;;;/h1-14,42-43H,34-35H2,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4/b40-38+,41-39+;;;;
InChIKeyZXRQHEAKVNYRIS-RRJGSHPESA-J
XLogP-8.74
TPSA415.36 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.81
LogP ≤ 5-8.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tetrasodium;6-amino-5-[[4-[[[4-[(2-amino-8-oxido-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfoanilino]-oxidomethylidene]amino]-2-sulfophenyl]diazenyl]-4-oxidonaphthalene-2-sulfonate with MolForge

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Related Compounds

disodium;6-amino-5-[(4-chloro-2-sulfophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate
CID 102267590
6-amino-4-hydroxy-5-[[2-sulfo-4-[(2-sulfobenzoyl)amino]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135573290
6-amino-5-[[4-[[4-chloro-6-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136634101
6-oxido-5-[(4-sulfamoylphenyl)diazenyl]-4-sulfonaphthalene-2-sulfonate
CID 102497656
6-oxido-4-sulfo-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 102424335
disodium;4-amino-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102059922
disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 170840775
sodium 5-[[2-[(4-acetamidophenyl)-phenylsulfamoyl]phenyl]diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate
CID 135765401
sodium 7-amino-8-[[5-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-3-sulfonaphthalen-1-olate
CID 101114729
6-amino-5-[[4-[[2-[[4-chloro-6-(4-ethenylsulfonylanilino)-1,3,5-triazin-2-yl]amino]-4-(dimethylamino)phenyl]diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 144979852
disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-2-sulfonate;hydrogen sulfate
CID 59012407
disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102269739

Frequently Asked Questions

What is the IUPAC name of tetrasodium;6-amino-5-[[4-[[[4-[(2-amino-8-oxido-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfoanilino]-oxidomethylidene]amino]-2-sulfophenyl]diazenyl]-4-oxidonaphthalene-2-sulfonate?
The IUPAC name of tetrasodium;6-amino-5-[[4-[[[4-[(2-amino-8-oxido-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfoanilino]-oxidomethylidene]amino]-2-sulfophenyl]diazenyl]-4-oxidonaphthalene-2-sulfonate (CID 136863147) is tetrasodium;6-amino-5-[[4-[[[4-[(2-amino-8-oxido-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfoanilino]-oxidomethylidene]amino]-2-sulfophenyl]diazenyl]-4-oxidonaphthalene-2-sulfonate.
What is the SMILES notation for tetrasodium;6-amino-5-[[4-[[[4-[(2-amino-8-oxido-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfoanilino]-oxidomethylidene]amino]-2-sulfophenyl]diazenyl]-4-oxidonaphthalene-2-sulfonate?
The canonical SMILES for tetrasodium;6-amino-5-[[4-[[[4-[(2-amino-8-oxido-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfoanilino]-oxidomethylidene]amino]-2-sulfophenyl]diazenyl]-4-oxidonaphthalene-2-sulfonate is Nc1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1/N=N/c1ccc(/N=C(\[O-])Nc2ccc(/N=N/c3c(N)ccc4cc(S(=O)(=O)O)cc([O-])c34)c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;6-amino-5-[[4-[[[4-[(2-amino-8-oxido-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfoanilino]-oxidomethylidene]amino]-2-sulfophenyl]diazenyl]-4-oxidonaphthalene-2-sulfonate?
The InChIKey is ZXRQHEAKVNYRIS-RRJGSHPESA-J. The full InChI is InChI=1S/C33H26N8O15S4.4Na/c34-21-5-1-15-9-19(57(45,46)47)13-25(42)29(15)31(21)40-38-23-7-3-17(11-27(23)59(51,52)53)36-33(44)37-18-4-8-24(28(12-18)60(54,55)56)39-41-32-22(35)6-2-16-10-20(58(48,49)50)14-26(43)30(16)32;;;;/h1-14,42-43H,34-35H2,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4/b40-38+,41-39+;;;;.
What are the key properties of tetrasodium;6-amino-5-[[4-[[[4-[(2-amino-8-oxido-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfoanilino]-oxidomethylidene]amino]-2-sulfophenyl]diazenyl]-4-oxidonaphthalene-2-sulfonate?
tetrasodium;6-amino-5-[[4-[[[4-[(2-amino-8-oxido-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfoanilino]-oxidomethylidene]amino]-2-sulfophenyl]diazenyl]-4-oxidonaphthalene-2-sulfonate has a molecular weight of 990.81 g/mol, XLogP of -8.74, 10 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;6-amino-5-[[4-[[[4-[(2-amino-8-oxido-6-sulfonaphthalen-1-yl)diazenyl]-3-sulfoanilino]-oxidomethylidene]amino]-2-sulfophenyl]diazenyl]-4-oxidonaphthalene-2-sulfonate is sourced from PubChem (CID 136863147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).