tetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate

C36H25N9Na4O13S4 — CID 135571041

IUPACtetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate
SMILESNc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4c(S(=O)(=O)[O-])cc5cc(S(=O)(=O)[O-])c(/N=N/c6ccccc6)c(O)c5c4N)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)c(N)c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C36H29N9O13S4.4Na/c37-22-10-13-27(26(38)16-22)43-41-24-11-8-19(28(17-24)59(47,48)49)6-7-20-9-12-25(18-29(20)60(50,51)52)42-44-34-30(61(53,54)55)14-21-15-31(62(56,57)58)35(36(46)32(21)33(34)39)45-40-23-4-2-1-3-5-23;;;;/h1-18,46H,37-39H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/q;4*+1/p-4/b7-6+,43-41+,44-42+,45-40+;;;;
InChIKeyJYQNXBHNMUPSEV-UXXSZWLRSA-J
MW1011.87 g/mol
LogP-5.66
Rot. Bonds12

About tetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate

tetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate (PubChem CID 135571041) has the molecular formula C36H25N9Na4O13S4 and a molecular weight of 1011.87 g/mol. Its IUPAC name is tetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate.

Molecular Properties

Compound Nametetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate
PubChem CID135571041
Molecular FormulaC36H25N9Na4O13S4
Molecular Weight1011.87 g/mol
Exact Mass1011.00
IUPAC Nametetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate
SMILESNc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4c(S(=O)(=O)[O-])cc5cc(S(=O)(=O)[O-])c(/N=N/c6ccccc6)c(O)c5c4N)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)c(N)c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C36H29N9O13S4.4Na/c37-22-10-13-27(26(38)16-22)43-41-24-11-8-19(28(17-24)59(47,48)49)6-7-20-9-12-25(18-29(20)60(50,51)52)42-44-34-30(61(53,54)55)14-21-15-31(62(56,57)58)35(36(46)32(21)33(34)39)45-40-23-4-2-1-3-5-23;;;;/h1-18,46H,37-39H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/q;4*+1/p-4/b7-6+,43-41+,44-42+,45-40+;;;;
InChIKeyJYQNXBHNMUPSEV-UXXSZWLRSA-J
XLogP-5.66
TPSA401.25 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.87
LogP ≤ 5-5.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate with MolForge

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Related Compounds

disodium;4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate
CID 135854003
3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 143475767
4-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 148671111
5-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 147506897
CID 170844336
CID 170844336
potassium;sodium;5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135853860
CID 170854187
CID 170854187
sodium 7-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate
CID 135570888
4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 135465269
hexasodium;4-amino-8-[[4-[2-[4-[(5-amino-4-hydroxy-6,8-disulfonatonaphthalen-1-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate
CID 138395883
sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666524
disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135755687

Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate?
The IUPAC name of tetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate (CID 135571041) is tetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate.
What is the SMILES notation for tetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate?
The canonical SMILES for tetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate is Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4c(S(=O)(=O)[O-])cc5cc(S(=O)(=O)[O-])c(/N=N/c6ccccc6)c(O)c5c4N)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)c(N)c1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate?
The InChIKey is JYQNXBHNMUPSEV-UXXSZWLRSA-J. The full InChI is InChI=1S/C36H29N9O13S4.4Na/c37-22-10-13-27(26(38)16-22)43-41-24-11-8-19(28(17-24)59(47,48)49)6-7-20-9-12-25(18-29(20)60(50,51)52)42-44-34-30(61(53,54)55)14-21-15-31(62(56,57)58)35(36(46)32(21)33(34)39)45-40-23-4-2-1-3-5-23;;;;/h1-18,46H,37-39H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;/q;4*+1/p-4/b7-6+,43-41+,44-42+,45-40+;;;;.
What are the key properties of tetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate?
tetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate has a molecular weight of 1011.87 g/mol, XLogP of -5.66, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate is sourced from PubChem (CID 135571041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).