trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate

C32H19N4Na3O11S3 — CID 135462996

IUPACtrisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(O)ccc6ccccc56)cc4)cc3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C32H22N4O11S3.3Na/c37-26-14-9-20-3-1-2-4-25(20)30(26)35-33-22-10-5-18(6-11-22)19-7-12-23(13-8-19)34-36-31-28(50(45,46)47)16-21-15-24(48(39,40)41)17-27(49(42,43)44)29(21)32(31)38;;;/h1-17,37-38H,(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3/b35-33+,36-34+;;;
InChIKeyUPWDQYJXKGGVKK-BCYCOXNYSA-K
MW800.69 g/mol
LogP-2.37
Rot. Bonds8

About trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate

trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate (PubChem CID 135462996) has the molecular formula C32H19N4Na3O11S3 and a molecular weight of 800.69 g/mol. Its IUPAC name is trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate.

Molecular Properties

Compound Nametrisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate
PubChem CID135462996
Molecular FormulaC32H19N4Na3O11S3
Molecular Weight800.69 g/mol
Exact Mass799.99
IUPAC Nametrisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate
SMILESO=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(O)ccc6ccccc56)cc4)cc3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C32H22N4O11S3.3Na/c37-26-14-9-20-3-1-2-4-25(20)30(26)35-33-22-10-5-18(6-11-22)19-7-12-23(13-8-19)34-36-31-28(50(45,46)47)16-21-15-24(48(39,40)41)17-27(49(42,43)44)29(21)32(31)38;;;/h1-17,37-38H,(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3/b35-33+,36-34+;;;
InChIKeyUPWDQYJXKGGVKK-BCYCOXNYSA-K
XLogP-2.37
TPSA261.50 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.69
LogP ≤ 5-2.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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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Related Compounds

trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate
CID 2753299
carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
CID 158079681
sodium 7-hydroxy-8-phenyldiazenylnaphthalene-1,3-disulfonate
CID 169408459
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol
CID 139171779
sodium 6-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135666569
CID 170843851
CID 170843851
sodium 5-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135488958
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
1-[[4-[[4-(hydroxymethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-2-ol
CID 149280827
4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]-N-oxobenzenesulfonamide
CID 147622226
disodium;4-hydroxy-5-[(4-methylphenyl)sulfonylamino]-3-phenyldiazenylnaphthalene-2,7-disulfonate
CID 137265793

Frequently Asked Questions

What is the IUPAC name of trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate?
The IUPAC name of trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate (CID 135462996) is trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate.
What is the SMILES notation for trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate?
The canonical SMILES for trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(O)c(/N=N/c3ccc(-c4ccc(/N=N/c5c(O)ccc6ccccc56)cc4)cc3)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate?
The InChIKey is UPWDQYJXKGGVKK-BCYCOXNYSA-K. The full InChI is InChI=1S/C32H22N4O11S3.3Na/c37-26-14-9-20-3-1-2-4-25(20)30(26)35-33-22-10-5-18(6-11-22)19-7-12-23(13-8-19)34-36-31-28(50(45,46)47)16-21-15-24(48(39,40)41)17-27(49(42,43)44)29(21)32(31)38;;;/h1-17,37-38H,(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3/b35-33+,36-34+;;;.
What are the key properties of trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate?
trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate has a molecular weight of 800.69 g/mol, XLogP of -2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate is sourced from PubChem (CID 135462996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).