trisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate

C32H21N6Na3O11S3 — CID 17057

IUPACtrisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
SMILESNc1ccc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])cc(N)c6c5O)cc4)cc3)c(O)c2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C32H24N6O11S3.3Na/c33-20-6-1-18-12-26(51(44,45)46)29(31(39)24(18)14-20)37-35-21-7-2-16(3-8-21)17-4-9-22(10-5-17)36-38-30-27(52(47,48)49)13-19-11-23(50(41,42)43)15-25(34)28(19)32(30)40;;;/h1-15,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3/b37-35+,38-36+;;;
InChIKeyFKVXIGHJGBQFIH-BOXWNSCSSA-K
MW830.72 g/mol
LogP-3.21
Rot. Bonds8

About trisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate

trisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate (PubChem CID 17057) has the molecular formula C32H21N6Na3O11S3 and a molecular weight of 830.72 g/mol. Its IUPAC name is trisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate.

Molecular Properties

Compound Nametrisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
PubChem CID17057
Molecular FormulaC32H21N6Na3O11S3
Molecular Weight830.72 g/mol
Exact Mass830.01
IUPAC Nametrisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
SMILESNc1ccc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])cc(N)c6c5O)cc4)cc3)c(O)c2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C32H24N6O11S3.3Na/c33-20-6-1-18-12-26(51(44,45)46)29(31(39)24(18)14-20)37-35-21-7-2-16(3-8-21)17-4-9-22(10-5-17)36-38-30-27(52(47,48)49)13-19-11-23(50(41,42)43)15-25(34)28(19)32(30)40;;;/h1-15,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3/b37-35+,38-36+;;;
InChIKeyFKVXIGHJGBQFIH-BOXWNSCSSA-K
XLogP-3.21
TPSA313.54 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.72
LogP ≤ 5-3.21
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of trisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate?
The IUPAC name of trisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate (CID 17057) is trisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate.
What is the SMILES notation for trisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate?
The canonical SMILES for trisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate is Nc1ccc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc(-c4ccc(/N=N/c5c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])cc(N)c6c5O)cc4)cc3)c(O)c2c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate?
The InChIKey is FKVXIGHJGBQFIH-BOXWNSCSSA-K. The full InChI is InChI=1S/C32H24N6O11S3.3Na/c33-20-6-1-18-12-26(51(44,45)46)29(31(39)24(18)14-20)37-35-21-7-2-16(3-8-21)17-4-9-22(10-5-17)36-38-30-27(52(47,48)49)13-19-11-23(50(41,42)43)15-25(34)28(19)32(30)40;;;/h1-15,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;/q;3*+1/p-3/b37-35+,38-36+;;;.
What are the key properties of trisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate?
trisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate has a molecular weight of 830.72 g/mol, XLogP of -3.21, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;5-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate is sourced from PubChem (CID 17057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).