tetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate

C26H23N5Na4O19S6-2 — CID 172537042

IUPACtetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate
SMILESO=S(=O)([O-])O.O=S(=O)([O-])O.[CH2-]CS(=O)(=O)c1cccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4cccc(S(=O)(=O)C[CH2-])c4)c(O)c3c2N)c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C26H23N5O11S4.4Na.2H2O4S/c1-3-43(33,34)18-9-5-7-16(13-18)28-30-24-20(45(37,38)39)11-15-12-21(46(40,41)42)25(26(32)22(15)23(24)27)31-29-17-8-6-10-19(14-17)44(35,36)4-2;;;;;2*1-5(2,3)4/h5-14,32H,1-4,27H2,(H,37,38,39)(H,40,41,42);;;;;2*(H2,1,2,3,4)/q-2;4*+1;;/p-4/b30-28+,31-29+;;;;;;
InChIKeyLZHNBIMVGJHBBJ-ACQYGCMXSA-J
MW993.85 g/mol
LogP-9.99
Rot. Bonds10

About tetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate

tetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate (PubChem CID 172537042) has the molecular formula C26H23N5Na4O19S6-2 and a molecular weight of 993.85 g/mol. Its IUPAC name is tetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate.

Molecular Properties

Compound Nametetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate
PubChem CID172537042
Molecular FormulaC26H23N5Na4O19S6-2
Molecular Weight993.85 g/mol
Exact Mass992.89
IUPAC Nametetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate
SMILESO=S(=O)([O-])O.O=S(=O)([O-])O.[CH2-]CS(=O)(=O)c1cccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4cccc(S(=O)(=O)C[CH2-])c4)c(O)c3c2N)c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C26H23N5O11S4.4Na.2H2O4S/c1-3-43(33,34)18-9-5-7-16(13-18)28-30-24-20(45(37,38)39)11-15-12-21(46(40,41)42)25(26(32)22(15)23(24)27)31-29-17-8-6-10-19(14-17)44(35,36)4-2;;;;;2*1-5(2,3)4/h5-14,32H,1-4,27H2,(H,37,38,39)(H,40,41,42);;;;;2*(H2,1,2,3,4)/q-2;4*+1;;/p-4/b30-28+,31-29+;;;;;;
InChIKeyLZHNBIMVGJHBBJ-ACQYGCMXSA-J
XLogP-9.99
TPSA433.23 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.85
LogP ≤ 5-9.99
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tetrasodium;4-amino-5-hydroxy-3,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 135571104
4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137274565
trisodium;4-amino-5-hydroxy-7-methylsulfonyl-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 161286527
disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135666467
disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
CID 136785089
4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 135465269
5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137129777
oxidanium;disodium;4-amino-5-hydroxy-3,6-bis[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfinatonaphthalene-2-sulfonate
CID 158155251
trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 170853937
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
oxidanium;tetrasodium;4-amino-5-hydroxy-3-[[4-(2-methylsulfonyloxyethylsulfonyl)phenyl]diazenyl]-7-sulfido-6-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 159392404
disodium;6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonate;hydrogen sulfate
CID 59012388

Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate?
The IUPAC name of tetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate (CID 172537042) is tetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate.
What is the SMILES notation for tetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate?
The canonical SMILES for tetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate is O=S(=O)([O-])O.O=S(=O)([O-])O.[CH2-]CS(=O)(=O)c1cccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4cccc(S(=O)(=O)C[CH2-])c4)c(O)c3c2N)c1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate?
The InChIKey is LZHNBIMVGJHBBJ-ACQYGCMXSA-J. The full InChI is InChI=1S/C26H23N5O11S4.4Na.2H2O4S/c1-3-43(33,34)18-9-5-7-16(13-18)28-30-24-20(45(37,38)39)11-15-12-21(46(40,41)42)25(26(32)22(15)23(24)27)31-29-17-8-6-10-19(14-17)44(35,36)4-2;;;;;2*1-5(2,3)4/h5-14,32H,1-4,27H2,(H,37,38,39)(H,40,41,42);;;;;2*(H2,1,2,3,4)/q-2;4*+1;;/p-4/b30-28+,31-29+;;;;;;.
What are the key properties of tetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate?
tetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate has a molecular weight of 993.85 g/mol, XLogP of -9.99, 10 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-amino-3,6-bis[(3-ethylsulfonylphenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonate;hydrogen sulfate is sourced from PubChem (CID 172537042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).