CID 170844336

C36H31N9Na2O9S2 — CID 170844336

IUPAC—
SMILESCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccccc5)c(O)c4c3N)c(OC)c2)ccc1/N=N/c1ccc(N)cc1N.[Na].[Na]
InChIInChI=1S/C36H31N9O9S2.2Na/c1-53-28-14-19(8-11-26(28)42-41-25-13-10-22(37)18-24(25)38)20-9-12-27(29(15-20)54-2)43-44-34-30(55(47,48)49)16-21-17-31(56(50,51)52)35(36(46)32(21)33(34)39)45-40-23-6-4-3-5-7-23;;/h3-18,46H,37-39H2,1-2H3,(H,47,48,49)(H,50,51,52);;/b42-41+,44-43+,45-40+;;
InChIKeyBAUICRTZTUACAD-LTMBCSMWSA-N
MW843.81 g/mol
LogP7.95
Rot. Bonds11

About CID 170844336

CID 170844336 (PubChem CID 170844336) has the molecular formula C36H31N9Na2O9S2 and a molecular weight of 843.81 g/mol.

Molecular Properties

Compound NameCID 170844336
PubChem CID170844336
Molecular FormulaC36H31N9Na2O9S2
Molecular Weight843.81 g/mol
Exact Mass843.15
IUPAC Name—
SMILESCOc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccccc5)c(O)c4c3N)c(OC)c2)ccc1/N=N/c1ccc(N)cc1N.[Na].[Na]
InChIInChI=1S/C36H31N9O9S2.2Na/c1-53-28-14-19(8-11-26(28)42-41-25-13-10-22(37)18-24(25)38)20-9-12-27(29(15-20)54-2)43-44-34-30(55(47,48)49)16-21-17-31(56(50,51)52)35(36(46)32(21)33(34)39)45-40-23-6-4-3-5-7-23;;/h3-18,46H,37-39H2,1-2H3,(H,47,48,49)(H,50,51,52);;/b42-41+,44-43+,45-40+;;
InChIKeyBAUICRTZTUACAD-LTMBCSMWSA-N
XLogP7.95
TPSA299.65 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500843.81
LogP ≤ 57.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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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Related Compounds

4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136734413
CID 170845335
CID 170845335
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 170854187
CID 170854187
CID 137221161
CID 137221161
sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135422237
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136714800
4-amino-5-hydroxy-3-(methyldiazenyl)-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135854949
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970
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

Frequently Asked Questions

What is the IUPAC name of CID 170844336?
The IUPAC name of CID 170844336 (CID 170844336) is not available.
What is the SMILES notation for CID 170844336?
The canonical SMILES for CID 170844336 is COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccccc5)c(O)c4c3N)c(OC)c2)ccc1/N=N/c1ccc(N)cc1N.[Na].[Na].
What is the InChIKey of CID 170844336?
The InChIKey is BAUICRTZTUACAD-LTMBCSMWSA-N. The full InChI is InChI=1S/C36H31N9O9S2.2Na/c1-53-28-14-19(8-11-26(28)42-41-25-13-10-22(37)18-24(25)38)20-9-12-27(29(15-20)54-2)43-44-34-30(55(47,48)49)16-21-17-31(56(50,51)52)35(36(46)32(21)33(34)39)45-40-23-6-4-3-5-7-23;;/h3-18,46H,37-39H2,1-2H3,(H,47,48,49)(H,50,51,52);;/b42-41+,44-43+,45-40+;;.
What are the key properties of CID 170844336?
CID 170844336 has a molecular weight of 843.81 g/mol, XLogP of 7.95, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170844336 is sourced from PubChem (CID 170844336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).