CID 131884052

C25H18Cl3N9Na3O10S3 — CID 131884052

IUPAC—
SMILESCC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1/N=N/c1cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)O)c3)n2)ccc1S(=O)(=O)O.[Na].[Na].[Na]
InChIInChI=1S/C25H18Cl3N9O10S3.3Na/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(5-6-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-3-2-4-14(7-12)48(39,40)41;;;/h2-10,21H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33);;;/b35-34+;;;
InChIKeyGVHSXAPESZZIBT-FEISSGSOSA-N
MW876.00 g/mol
LogP3.79
Rot. Bonds10

About CID 131884052

CID 131884052 (PubChem CID 131884052) has the molecular formula C25H18Cl3N9Na3O10S3 and a molecular weight of 876.00 g/mol.

Molecular Properties

Compound NameCID 131884052
PubChem CID131884052
Molecular FormulaC25H18Cl3N9Na3O10S3
Molecular Weight876.00 g/mol
Exact Mass873.91
IUPAC Name—
SMILESCC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1/N=N/c1cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)O)c3)n2)ccc1S(=O)(=O)O.[Na].[Na].[Na]
InChIInChI=1S/C25H18Cl3N9O10S3.3Na/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(5-6-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-3-2-4-14(7-12)48(39,40)41;;;/h2-10,21H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33);;;/b35-34+;;;
InChIKeyGVHSXAPESZZIBT-FEISSGSOSA-N
XLogP3.79
TPSA283.23 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.00
LogP ≤ 53.79
H-Bond Donors ≤ 55
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

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
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
CID 131883725
CID 131883725
CID 170851273
CID 170851273
sodium 2-[[1-(2-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
CID 102057848
2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonic acid
CID 22843
2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 136845764
azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 6850851
disodium;4-[4-[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxidopyrazol-1-yl]benzenesulfonate
CID 102377208
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
calcium;azane;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate;4-chloro-5-methyl-2-[[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 170841445
4-amino-3,6-bis[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135730189

Frequently Asked Questions

What is the IUPAC name of CID 131884052?
The IUPAC name of CID 131884052 (CID 131884052) is not available.
What is the SMILES notation for CID 131884052?
The canonical SMILES for CID 131884052 is CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1/N=N/c1cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)O)c3)n2)ccc1S(=O)(=O)O.[Na].[Na].[Na].
What is the InChIKey of CID 131884052?
The InChIKey is GVHSXAPESZZIBT-FEISSGSOSA-N. The full InChI is InChI=1S/C25H18Cl3N9O10S3.3Na/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(5-6-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-3-2-4-14(7-12)48(39,40)41;;;/h2-10,21H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33);;;/b35-34+;;;.
What are the key properties of CID 131884052?
CID 131884052 has a molecular weight of 876.00 g/mol, XLogP of 3.79, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131884052 is sourced from PubChem (CID 131884052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).