trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate

C36H22N7Na3O10S3 — CID 135565092

IUPACtrisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
SMILESNc1ccc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5ccccc5)c5cc(S(=O)(=O)[O-])ccc45)c4ccc(S(=O)(=O)[O-])cc34)c(O)c2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C36H25N7O10S3.3Na/c37-21-7-6-20-16-34(56(51,52)53)35(36(44)27(20)17-21)43-42-33-15-13-31(26-11-9-24(19-29(26)33)55(48,49)50)41-40-30-12-14-32(39-38-22-4-2-1-3-5-22)28-18-23(54(45,46)47)8-10-25(28)30;;;/h1-19,44H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3/b39-38+,41-40+,43-42+;;;
InChIKeyWOTQXAKTCRIUBI-AFZDYOOLSA-K
MW877.78 g/mol
LogP-0.60
Rot. Bonds9

About trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate

trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate (PubChem CID 135565092) has the molecular formula C36H22N7Na3O10S3 and a molecular weight of 877.78 g/mol. Its IUPAC name is trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Nametrisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
PubChem CID135565092
Molecular FormulaC36H22N7Na3O10S3
Molecular Weight877.78 g/mol
Exact Mass877.03
IUPAC Nametrisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
SMILESNc1ccc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5ccccc5)c5cc(S(=O)(=O)[O-])ccc45)c4ccc(S(=O)(=O)[O-])cc34)c(O)c2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C36H25N7O10S3.3Na/c37-21-7-6-20-16-34(56(51,52)53)35(36(44)27(20)17-21)43-42-33-15-13-31(26-11-9-24(19-29(26)33)55(48,49)50)41-40-30-12-14-32(39-38-22-4-2-1-3-5-22)28-18-23(54(45,46)47)8-10-25(28)30;;;/h1-19,44H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3/b39-38+,41-40+,43-42+;;;
InChIKeyWOTQXAKTCRIUBI-AFZDYOOLSA-K
XLogP-0.60
TPSA292.01 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.78
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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

6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
trisodium;7-amino-4-hydroxy-3-[[7-sulfonato-4-[[4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565434
sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666524
sodium 7-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate
CID 135570888
4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 136743149
7-amino-2-[(7-methyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol
CID 135968686
6-amino-4-hydroxy-3-[(4-phenyldiazenyl-2-propoxyphenyl)diazenyl]naphthalene-2-sulfonate
CID 135920985
disodium;6-amino-4-hydroxy-3-[(8-hydroxy-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonate
CID 165363630
tetrasodium;3-[[4-[[4-[(4-amino-3-sulfonatophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-7-benzamido-4-hydroxynaphthalene-2-sulfonate
CID 171391234
5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135565243
sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate
CID 135482636
sodium 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-2-sulfonatoanilino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 137099563

Frequently Asked Questions

What is the IUPAC name of trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate?
The IUPAC name of trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate (CID 135565092) is trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate.
What is the SMILES notation for trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate?
The canonical SMILES for trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate is Nc1ccc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc(/N=N/c4ccc(/N=N/c5ccccc5)c5cc(S(=O)(=O)[O-])ccc45)c4ccc(S(=O)(=O)[O-])cc34)c(O)c2c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate?
The InChIKey is WOTQXAKTCRIUBI-AFZDYOOLSA-K. The full InChI is InChI=1S/C36H25N7O10S3.3Na/c37-21-7-6-20-16-34(56(51,52)53)35(36(44)27(20)17-21)43-42-33-15-13-31(26-11-9-24(19-29(26)33)55(48,49)50)41-40-30-12-14-32(39-38-22-4-2-1-3-5-22)28-18-23(54(45,46)47)8-10-25(28)30;;;/h1-19,44H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3/b39-38+,41-40+,43-42+;;;.
What are the key properties of trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate?
trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate has a molecular weight of 877.78 g/mol, XLogP of -0.60, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 135565092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).