tetrasodium;4-acetamido-3-hydroxy-2-[[7-sulfonato-2-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonate

C28H17N5Na4O14S4 — CID 135724853

IUPACtetrasodium;4-acetamido-3-hydroxy-2-[[7-sulfonato-2-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonate
SMILESCC(=O)Nc1c(O)c(/N=N/c2c(/N=N\c3ccc(S(=O)(=O)[O-])cc3)ccc3ccc(S(=O)(=O)[O-])cc23)c(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc12.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H21N5O14S4.4Na/c1-14(34)29-25-20-10-9-19(50(42,43)44)13-22(20)28(51(45,46)47)26(27(25)35)33-32-24-21-12-18(49(39,40)41)6-2-15(21)3-11-23(24)31-30-16-4-7-17(8-5-16)48(36,37)38;;;;/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4/b31-30-,33-32+;;;;
InChIKeyIWTFBSLNIFWOAF-OXYXOBGMSA-J
MW867.69 g/mol
LogP-7.88
Rot. Bonds9

About tetrasodium;4-acetamido-3-hydroxy-2-[[7-sulfonato-2-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonate

tetrasodium;4-acetamido-3-hydroxy-2-[[7-sulfonato-2-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonate (PubChem CID 135724853) has the molecular formula C28H17N5Na4O14S4 and a molecular weight of 867.69 g/mol. Its IUPAC name is tetrasodium;4-acetamido-3-hydroxy-2-[[7-sulfonato-2-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonate.

Molecular Properties

Compound Nametetrasodium;4-acetamido-3-hydroxy-2-[[7-sulfonato-2-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonate
PubChem CID135724853
Molecular FormulaC28H17N5Na4O14S4
Molecular Weight867.69 g/mol
Exact Mass866.92
IUPAC Nametetrasodium;4-acetamido-3-hydroxy-2-[[7-sulfonato-2-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonate
SMILESCC(=O)Nc1c(O)c(/N=N/c2c(/N=N\c3ccc(S(=O)(=O)[O-])cc3)ccc3ccc(S(=O)(=O)[O-])cc23)c(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc12.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H21N5O14S4.4Na/c1-14(34)29-25-20-10-9-19(50(42,43)44)13-22(20)28(51(45,46)47)26(27(25)35)33-32-24-21-12-18(49(39,40)41)6-2-15(21)3-11-23(24)31-30-16-4-7-17(8-5-16)48(36,37)38;;;;/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4/b31-30-,33-32+;;;;
InChIKeyIWTFBSLNIFWOAF-OXYXOBGMSA-J
XLogP-7.88
TPSA327.57 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.69
LogP ≤ 5-7.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 5-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2-sulfonate
CID 135482636
disodium;8-[[4-[(4-acetamidophenyl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]-5-aminonaphthalene-2-sulfonate
CID 21118095
tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate
CID 170839376
dilithium;5-[(4-methylphenyl)diazenyl]-8-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 59248222
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate
CID 3343252
sodium 4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 136502141
sodium 5-[(4-aminophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135482633
trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565092
cobalt(2+);bis(4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate);methanol
CID 139171779
carbanylium;4-[(2-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonate
CID 158079681
tetrasodium;7-[[6-[(4-ethoxy-3-sulfonatophenyl)diazenyl]-5-hydroxy-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 135853963

Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-acetamido-3-hydroxy-2-[[7-sulfonato-2-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonate?
The IUPAC name of tetrasodium;4-acetamido-3-hydroxy-2-[[7-sulfonato-2-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonate (CID 135724853) is tetrasodium;4-acetamido-3-hydroxy-2-[[7-sulfonato-2-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonate.
What is the SMILES notation for tetrasodium;4-acetamido-3-hydroxy-2-[[7-sulfonato-2-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonate?
The canonical SMILES for tetrasodium;4-acetamido-3-hydroxy-2-[[7-sulfonato-2-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonate is CC(=O)Nc1c(O)c(/N=N/c2c(/N=N\c3ccc(S(=O)(=O)[O-])cc3)ccc3ccc(S(=O)(=O)[O-])cc23)c(S(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc12.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-acetamido-3-hydroxy-2-[[7-sulfonato-2-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonate?
The InChIKey is IWTFBSLNIFWOAF-OXYXOBGMSA-J. The full InChI is InChI=1S/C28H21N5O14S4.4Na/c1-14(34)29-25-20-10-9-19(50(42,43)44)13-22(20)28(51(45,46)47)26(27(25)35)33-32-24-21-12-18(49(39,40)41)6-2-15(21)3-11-23(24)31-30-16-4-7-17(8-5-16)48(36,37)38;;;;/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4/b31-30-,33-32+;;;;.
What are the key properties of tetrasodium;4-acetamido-3-hydroxy-2-[[7-sulfonato-2-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonate?
tetrasodium;4-acetamido-3-hydroxy-2-[[7-sulfonato-2-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonate has a molecular weight of 867.69 g/mol, XLogP of -7.88, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-acetamido-3-hydroxy-2-[[7-sulfonato-2-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,7-disulfonate is sourced from PubChem (CID 135724853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).