tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)

C52H32N8Na4O24S4 — CID 157284696

IUPACtetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
SMILESO=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc([O-])c(C(=O)O)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)ccc1[O-].O=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc([O-])c(C(=O)O)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)ccc1[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C26H18N4O12S2.4Na/c2*31-21-7-3-13(9-19(21)25(33)34)27-29-15-1-5-17(23(11-15)43(37,38)39)18-6-2-16(12-24(18)44(40,41)42)30-28-14-4-8-22(32)20(10-14)26(35)36;;;;/h2*1-12,31-32H,(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42);;;;/q;;4*+1/p-4/b2*29-27+,30-28+;;;;
InChIKeyVDAIMAXTLJZOMD-GLNAAHTGSA-J
MW1373.09 g/mol
LogP-3.54
Rot. Bonds18

About tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)

tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate) (PubChem CID 157284696) has the molecular formula C52H32N8Na4O24S4 and a molecular weight of 1373.09 g/mol. Its IUPAC name is tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate).

Molecular Properties

Compound Nametetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
PubChem CID157284696
Molecular FormulaC52H32N8Na4O24S4
Molecular Weight1373.09 g/mol
Exact Mass1372.00
IUPAC Nametetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
SMILESO=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc([O-])c(C(=O)O)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)ccc1[O-].O=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc([O-])c(C(=O)O)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)ccc1[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C26H18N4O12S2.4Na/c2*31-21-7-3-13(9-19(21)25(33)34)27-29-15-1-5-17(23(11-15)43(37,38)39)18-6-2-16(12-24(18)44(40,41)42)30-28-14-4-8-22(32)20(10-14)26(35)36;;;;/h2*1-12,31-32H,(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42);;;;/q;;4*+1/p-4/b2*29-27+,30-28+;;;;
InChIKeyVDAIMAXTLJZOMD-GLNAAHTGSA-J
XLogP-3.54
TPSA557.80 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001373.09
LogP ≤ 5-3.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

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

disodium;2-carboxy-4-[[3-[3-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenolate
CID 135409868
trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate
CID 136735980
disodium;2-oxido-5-[(6-sulfonaphthalen-1-yl)diazenyl]benzoate
CID 170847012
5-[(4-chloro-3-sulfonatophenyl)diazenyl]-2-oxidobenzoate;chromium(3+);trihydrate
CID 165343853
disodium;3-(C-hydroxy-N-phenylcarbonimidoyl)-1-[[4-[4-[[3-(C-hydroxy-N-phenylcarbonimidoyl)-2-oxidonaphthalen-1-yl]diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalen-2-olate
CID 136714728
disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[[[4-[(3-carboxy-4-oxidophenyl)diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-3-sulfonaphthalen-1-olate
CID 136814779
2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid
CID 136736042
disodium;2,4-diamino-5-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]benzenesulfonate
CID 135666459
disodium;2,4-diamino-3-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-methylbenzenesulfonate
CID 135499571
5-[[4-[(Z)-2-[4-[(3-acetyl-4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid
CID 170265359
2-[[4-[[2-carboxy-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]phenyl]carbamoyl]benzoyl]amino]-5-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 59547412
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607

Frequently Asked Questions

What is the IUPAC name of tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)?
The IUPAC name of tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate) (CID 157284696) is tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate).
What is the SMILES notation for tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)?
The canonical SMILES for tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate) is O=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc([O-])c(C(=O)O)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)ccc1[O-].O=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc([O-])c(C(=O)O)c4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)ccc1[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)?
The InChIKey is VDAIMAXTLJZOMD-GLNAAHTGSA-J. The full InChI is InChI=1S/2C26H18N4O12S2.4Na/c2*31-21-7-3-13(9-19(21)25(33)34)27-29-15-1-5-17(23(11-15)43(37,38)39)18-6-2-16(12-24(18)44(40,41)42)30-28-14-4-8-22(32)20(10-14)26(35)36;;;;/h2*1-12,31-32H,(H,33,34)(H,35,36)(H,37,38,39)(H,40,41,42);;;;/q;;4*+1/p-4/b2*29-27+,30-28+;;;;.
What are the key properties of tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)?
tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate) has a molecular weight of 1373.09 g/mol, XLogP of -3.54, 18 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate) is sourced from PubChem (CID 157284696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).