trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid

C36H27N9Na3O11S2+3 — CID 137255453

IUPACtrisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESNc1c(/N=N/c2ccc(NC(=O)Nc3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c(O)c12.[Na+].[Na+].[Na+]
InChIInChI=1S/C36H27N9O11S2.3Na/c37-31-30-19(17-29(58(54,55)56)33(34(30)47)45-41-22-4-2-1-3-5-22)16-28(57(51,52)53)32(31)44-42-24-12-8-21(9-13-24)39-36(50)38-20-6-10-23(11-7-20)40-43-25-14-15-27(46)26(18-25)35(48)49;;;/h1-18,46-47H,37H2,(H,48,49)(H2,38,39,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/b43-40+,44-42+,45-41+;;;
InChIKeyFPPDNBLIJOKLFD-NUZFQMNMSA-N
MW894.77 g/mol
LogP-0.07
Rot. Bonds11

About trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid

trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 137255453) has the molecular formula C36H27N9Na3O11S2+3 and a molecular weight of 894.77 g/mol. Its IUPAC name is trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Nametrisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid
PubChem CID137255453
Molecular FormulaC36H27N9Na3O11S2+3
Molecular Weight894.77 g/mol
Exact Mass894.09
IUPAC Nametrisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESNc1c(/N=N/c2ccc(NC(=O)Nc3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c(O)c12.[Na+].[Na+].[Na+]
InChIInChI=1S/C36H27N9O11S2.3Na/c37-31-30-19(17-29(58(54,55)56)33(34(30)47)45-41-22-4-2-1-3-5-22)16-28(57(51,52)53)32(31)44-42-24-12-8-21(9-13-24)39-36(50)38-20-6-10-23(11-7-20)40-43-25-14-15-27(46)26(18-25)35(48)49;;;/h1-18,46-47H,37H2,(H,48,49)(H2,38,39,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/b43-40+,44-42+,45-41+;;;
InChIKeyFPPDNBLIJOKLFD-NUZFQMNMSA-N
XLogP-0.07
TPSA327.81 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.77
LogP ≤ 5-0.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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'}

Analyze trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid with MolForge

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Related Compounds

4-amino-3-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135571061
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
CID 170844913
CID 170844913
4-amino-5-hydroxy-3-(methyldiazenyl)-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135854949
4-hydroxy-6-[(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoylamino]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 177409198
CID 170854418
CID 170854418
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
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
4-amino-3-[[4-[4-[(2-amino-4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135848711
2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid
CID 136714766
sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421961
4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 135465269

Frequently Asked Questions

What is the IUPAC name of trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid?
The IUPAC name of trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 137255453) is trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid?
The canonical SMILES for trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid is Nc1c(/N=N/c2ccc(NC(=O)Nc3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c(O)c12.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid?
The InChIKey is FPPDNBLIJOKLFD-NUZFQMNMSA-N. The full InChI is InChI=1S/C36H27N9O11S2.3Na/c37-31-30-19(17-29(58(54,55)56)33(34(30)47)45-41-22-4-2-1-3-5-22)16-28(57(51,52)53)32(31)44-42-24-12-8-21(9-13-24)39-36(50)38-20-6-10-23(11-7-20)40-43-25-14-15-27(46)26(18-25)35(48)49;;;/h1-18,46-47H,37H2,(H,48,49)(H2,38,39,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/b43-40+,44-42+,45-41+;;;.
What are the key properties of trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid?
trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 894.77 g/mol, XLogP of -0.07, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 137255453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).