disodium;7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate

C35H25N7Na2O10S2 — CID 135442957

IUPACdisodium;7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate
SMILESCC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccccc6)c(S(=O)(=O)[O-])cc5c4)ccc3c2O)cc1.[Na+].[Na+]
InChIInChI=1S/C35H27N7O10S2.2Na/c1-19(43)36-22-7-9-24(10-8-22)40-42-32-30(54(50,51)52)18-21-16-26(12-14-28(21)34(32)45)38-35(46)37-25-11-13-27-20(15-25)17-29(53(47,48)49)31(33(27)44)41-39-23-5-3-2-4-6-23;;/h2-18,44-45H,1H3,(H,36,43)(H2,37,38,46)(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2/b41-39+,42-40+;;
InChIKeyNLMHXPDMNXMQBY-KWQKICJSSA-L
MW813.74 g/mol
LogP1.65
Rot. Bonds9

About disodium;7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate

disodium;7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate (PubChem CID 135442957) has the molecular formula C35H25N7Na2O10S2 and a molecular weight of 813.74 g/mol. Its IUPAC name is disodium;7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate
PubChem CID135442957
Molecular FormulaC35H25N7Na2O10S2
Molecular Weight813.74 g/mol
Exact Mass813.09
IUPAC Namedisodium;7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate
SMILESCC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccccc6)c(S(=O)(=O)[O-])cc5c4)ccc3c2O)cc1.[Na+].[Na+]
InChIInChI=1S/C35H27N7O10S2.2Na/c1-19(43)36-22-7-9-24(10-8-22)40-42-32-30(54(50,51)52)18-21-16-26(12-14-28(21)34(32)45)38-35(46)37-25-11-13-27-20(15-25)17-29(53(47,48)49)31(33(27)44)41-39-23-5-3-2-4-6-23;;/h2-18,44-45H,1H3,(H,36,43)(H2,37,38,46)(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2/b41-39+,42-40+;;
InChIKeyNLMHXPDMNXMQBY-KWQKICJSSA-L
XLogP1.65
TPSA274.53 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.74
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of disodium;7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate?
The IUPAC name of disodium;7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate (CID 135442957) is disodium;7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate.
What is the SMILES notation for disodium;7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate?
The canonical SMILES for disodium;7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate is CC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccccc6)c(S(=O)(=O)[O-])cc5c4)ccc3c2O)cc1.[Na+].[Na+].
What is the InChIKey of disodium;7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate?
The InChIKey is NLMHXPDMNXMQBY-KWQKICJSSA-L. The full InChI is InChI=1S/C35H27N7O10S2.2Na/c1-19(43)36-22-7-9-24(10-8-22)40-42-32-30(54(50,51)52)18-21-16-26(12-14-28(21)34(32)45)38-35(46)37-25-11-13-27-20(15-25)17-29(53(47,48)49)31(33(27)44)41-39-23-5-3-2-4-6-23;;/h2-18,44-45H,1H3,(H,36,43)(H2,37,38,46)(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2/b41-39+,42-40+;;.
What are the key properties of disodium;7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate?
disodium;7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate has a molecular weight of 813.74 g/mol, XLogP of 1.65, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate is sourced from PubChem (CID 135442957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).