sodium 4-[3-carboxy-4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate

C52H35Cl2N18NaO24S6 — CID 166640132

IUPACsodium 4-[3-carboxy-4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
SMILESO=C(O)C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1cc(Nc2nc(Cl)nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Cl)nc(Nc6ccc(S(=O)(=O)O)c(/N=N/C7C(=O)N(c8ccc(S(=O)(=O)O)cc8)N=C7C(=O)O)c6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)ccc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C52H36Cl2N18O24S6.Na/c53-47-59-49(55-25-7-17-35(99(85,86)87)33(19-25)65-67-39-41(45(75)76)69-71(43(39)73)29-9-13-31(14-10-29)97(79,80)81)63-51(61-47)57-27-5-3-23(37(21-27)101(91,92)93)1-2-24-4-6-28(22-38(24)102(94,95)96)58-52-62-48(54)60-50(64-52)56-26-8-18-36(100(88,89)90)34(20-26)66-68-40-42(46(77)78)70-72(44(40)74)30-11-15-32(16-12-30)98(82,83)84;/h1-22,39-40H,(H,75,76)(H,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,55,57,59,61,63)(H2,56,58,60,62,64);/q;+1/p-1/b2-1+,67-65+,68-66+;
InChIKeyQTHDQFFXADQENS-XVWZNQNCSA-M
MW1582.25 g/mol
LogP2.53
Rot. Bonds24

About sodium 4-[3-carboxy-4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate

sodium 4-[3-carboxy-4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate (PubChem CID 166640132) has the molecular formula C52H35Cl2N18NaO24S6 and a molecular weight of 1582.25 g/mol. Its IUPAC name is sodium 4-[3-carboxy-4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[3-carboxy-4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
PubChem CID166640132
Molecular FormulaC52H35Cl2N18NaO24S6
Molecular Weight1582.25 g/mol
Exact Mass1579.97
IUPAC Namesodium 4-[3-carboxy-4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
SMILESO=C(O)C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1cc(Nc2nc(Cl)nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Cl)nc(Nc6ccc(S(=O)(=O)O)c(/N=N/C7C(=O)N(c8ccc(S(=O)(=O)O)cc8)N=C7C(=O)O)c6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)ccc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C52H36Cl2N18O24S6.Na/c53-47-59-49(55-25-7-17-35(99(85,86)87)33(19-25)65-67-39-41(45(75)76)69-71(43(39)73)29-9-13-31(14-10-29)97(79,80)81)63-51(61-47)57-27-5-3-23(37(21-27)101(91,92)93)1-2-24-4-6-28(22-38(24)102(94,95)96)58-52-62-48(54)60-50(64-52)56-26-8-18-36(100(88,89)90)34(20-26)66-68-40-42(46(77)78)70-72(44(40)74)30-11-15-32(16-12-30)98(82,83)84;/h1-22,39-40H,(H,75,76)(H,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,55,57,59,61,63)(H2,56,58,60,62,64);/q;+1/p-1/b2-1+,67-65+,68-66+;
InChIKeyQTHDQFFXADQENS-XVWZNQNCSA-M
XLogP2.53
TPSA643.89 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds24
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001582.25
LogP ≤ 52.53
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 4-[3-carboxy-4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 56841110
disodium;4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate;hydron
CID 164512336
4-[[5-(methylamino)-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 20741796
CID 170842782
CID 170842782
4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 11970761
5-oxo-1-(4-sulfophenyl)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]-4H-pyrazole-3-carboxylic acid
CID 89201057
sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron
CID 87355454
disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173455880
5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 118923030
5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441579
2,5-dichloro-4-[(4S)-4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 124629227
CID 131884052
CID 131884052

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-carboxy-4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
The IUPAC name of sodium 4-[3-carboxy-4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate (CID 166640132) is sodium 4-[3-carboxy-4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate.
What is the SMILES notation for sodium 4-[3-carboxy-4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
The canonical SMILES for sodium 4-[3-carboxy-4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate is O=C(O)C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1cc(Nc2nc(Cl)nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Cl)nc(Nc6ccc(S(=O)(=O)O)c(/N=N/C7C(=O)N(c8ccc(S(=O)(=O)O)cc8)N=C7C(=O)O)c6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)ccc1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 4-[3-carboxy-4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
The InChIKey is QTHDQFFXADQENS-XVWZNQNCSA-M. The full InChI is InChI=1S/C52H36Cl2N18O24S6.Na/c53-47-59-49(55-25-7-17-35(99(85,86)87)33(19-25)65-67-39-41(45(75)76)69-71(43(39)73)29-9-13-31(14-10-29)97(79,80)81)63-51(61-47)57-27-5-3-23(37(21-27)101(91,92)93)1-2-24-4-6-28(22-38(24)102(94,95)96)58-52-62-48(54)60-50(64-52)56-26-8-18-36(100(88,89)90)34(20-26)66-68-40-42(46(77)78)70-72(44(40)74)30-11-15-32(16-12-30)98(82,83)84;/h1-22,39-40H,(H,75,76)(H,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,55,57,59,61,63)(H2,56,58,60,62,64);/q;+1/p-1/b2-1+,67-65+,68-66+;.
What are the key properties of sodium 4-[3-carboxy-4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate?
sodium 4-[3-carboxy-4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate has a molecular weight of 1582.25 g/mol, XLogP of 2.53, 24 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-carboxy-4-[[5-[[4-[4-[(E)-2-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate is sourced from PubChem (CID 166640132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).