dipotassium;4-[(5-carbamoyl-1-ethyl-4-methyl-6-oxido-2-oxo-3-pyridinyl)diazenyl]-2-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-5-sulfobenzenesulfonate

C33H37ClK2N8O10S2 — CID 170845959

IUPACdipotassium;4-[(5-carbamoyl-1-ethyl-4-methyl-6-oxido-2-oxo-3-pyridinyl)diazenyl]-2-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-5-sulfobenzenesulfonate
SMILESCCCCCCCCCc1ccc(Oc2nc(Cl)nc(Nc3cc(/N=N/c4c(C)c(C(N)=O)c([O-])n(CC)c4=O)c(S(=O)(=O)O)cc3S(=O)(=O)[O-])n2)cc1.[K+].[K+]
InChIInChI=1S/C33H39ClN8O10S2.2K/c1-4-6-7-8-9-10-11-12-20-13-15-21(16-14-20)52-33-38-31(34)37-32(39-33)36-22-17-23(25(54(49,50)51)18-24(22)53(46,47)48)40-41-27-19(3)26(28(35)43)29(44)42(5-2)30(27)45;;/h13-18,44H,4-12H2,1-3H3,(H2,35,43)(H,46,47,48)(H,49,50,51)(H,36,37,38,39);;/q;2*+1/p-2/b41-40+;;
InChIKeyUWRAKTSUDVBDBV-GDXDGRBBSA-L
MW883.49 g/mol
LogP-0.41
Rot. Bonds18

About dipotassium;4-[(5-carbamoyl-1-ethyl-4-methyl-6-oxido-2-oxo-3-pyridinyl)diazenyl]-2-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-5-sulfobenzenesulfonate

dipotassium;4-[(5-carbamoyl-1-ethyl-4-methyl-6-oxido-2-oxo-3-pyridinyl)diazenyl]-2-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-5-sulfobenzenesulfonate (PubChem CID 170845959) has the molecular formula C33H37ClK2N8O10S2 and a molecular weight of 883.49 g/mol. Its IUPAC name is dipotassium;4-[(5-carbamoyl-1-ethyl-4-methyl-6-oxido-2-oxo-3-pyridinyl)diazenyl]-2-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-5-sulfobenzenesulfonate.

Molecular Properties

Compound Namedipotassium;4-[(5-carbamoyl-1-ethyl-4-methyl-6-oxido-2-oxo-3-pyridinyl)diazenyl]-2-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-5-sulfobenzenesulfonate
PubChem CID170845959
Molecular FormulaC33H37ClK2N8O10S2
Molecular Weight883.49 g/mol
Exact Mass882.10
IUPAC Namedipotassium;4-[(5-carbamoyl-1-ethyl-4-methyl-6-oxido-2-oxo-3-pyridinyl)diazenyl]-2-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-5-sulfobenzenesulfonate
SMILESCCCCCCCCCc1ccc(Oc2nc(Cl)nc(Nc3cc(/N=N/c4c(C)c(C(N)=O)c([O-])n(CC)c4=O)c(S(=O)(=O)O)cc3S(=O)(=O)[O-])n2)cc1.[K+].[K+]
InChIInChI=1S/C33H39ClN8O10S2.2K/c1-4-6-7-8-9-10-11-12-20-13-15-21(16-14-20)52-33-38-31(34)37-32(39-33)36-22-17-23(25(54(49,50)51)18-24(22)53(46,47)48)40-41-27-19(3)26(28(35)43)29(44)42(5-2)30(27)45;;/h13-18,44H,4-12H2,1-3H3,(H2,35,43)(H,46,47,48)(H,49,50,51)(H,36,37,38,39);;/q;2*+1/p-2/b41-40+;;
InChIKeyUWRAKTSUDVBDBV-GDXDGRBBSA-L
XLogP-0.41
TPSA284.37 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.49
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze dipotassium;4-[(5-carbamoyl-1-ethyl-4-methyl-6-oxido-2-oxo-3-pyridinyl)diazenyl]-2-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-5-sulfobenzenesulfonate with MolForge

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Related Compounds

CID 170840316
CID 170840316
CID 170839014
CID 170839014
sodium 5-(4-hexylphenoxy)-2-sulfophenolate
CID 101291427
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid
CID 136903509
trisodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[[3-methyl-5-oxido-1-(2-sulfo-5-sulfonatophenyl)pyrazol-4-yl]diazenyl]benzenesulfonate
CID 102057846
potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate
CID 101296685
3-[[4-[3-[(5-carbamoyl-1-ethyl-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-4-(trioxidanylsulfanyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-chlorobenzenesulfonic acid
CID 136638169
4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzenesulfonic acid;methane;sulfur trioxide
CID 160754908
lithium;sodium;6,6'-bis[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-13,15'-difluoro-2,5-disulfospiro[2,10,12,14,15-pentazatricyclo[9.3.1.03,8]pentadeca-1(14),3,5,7,11(15),12-hexaene-9,11'-2,12,14,16,17-pentazatricyclo[11.3.1.03,8]heptadeca-1(16),3,5,7,13(17),14-hexaene]-2',5'-disulfonate
CID 136630412
2-[[4-chloro-6-[3-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 136783296
4-[[4-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-6-[(2E)-2-(5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)hydrazinyl]benzene-1,3-disulfonic acid
CID 6913574
sodium 4-(4-heptylphenoxy)-3-sulfophenolate
CID 101291809

Frequently Asked Questions

What is the IUPAC name of dipotassium;4-[(5-carbamoyl-1-ethyl-4-methyl-6-oxido-2-oxo-3-pyridinyl)diazenyl]-2-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-5-sulfobenzenesulfonate?
The IUPAC name of dipotassium;4-[(5-carbamoyl-1-ethyl-4-methyl-6-oxido-2-oxo-3-pyridinyl)diazenyl]-2-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-5-sulfobenzenesulfonate (CID 170845959) is dipotassium;4-[(5-carbamoyl-1-ethyl-4-methyl-6-oxido-2-oxo-3-pyridinyl)diazenyl]-2-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-5-sulfobenzenesulfonate.
What is the SMILES notation for dipotassium;4-[(5-carbamoyl-1-ethyl-4-methyl-6-oxido-2-oxo-3-pyridinyl)diazenyl]-2-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-5-sulfobenzenesulfonate?
The canonical SMILES for dipotassium;4-[(5-carbamoyl-1-ethyl-4-methyl-6-oxido-2-oxo-3-pyridinyl)diazenyl]-2-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-5-sulfobenzenesulfonate is CCCCCCCCCc1ccc(Oc2nc(Cl)nc(Nc3cc(/N=N/c4c(C)c(C(N)=O)c([O-])n(CC)c4=O)c(S(=O)(=O)O)cc3S(=O)(=O)[O-])n2)cc1.[K+].[K+].
What is the InChIKey of dipotassium;4-[(5-carbamoyl-1-ethyl-4-methyl-6-oxido-2-oxo-3-pyridinyl)diazenyl]-2-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-5-sulfobenzenesulfonate?
The InChIKey is UWRAKTSUDVBDBV-GDXDGRBBSA-L. The full InChI is InChI=1S/C33H39ClN8O10S2.2K/c1-4-6-7-8-9-10-11-12-20-13-15-21(16-14-20)52-33-38-31(34)37-32(39-33)36-22-17-23(25(54(49,50)51)18-24(22)53(46,47)48)40-41-27-19(3)26(28(35)43)29(44)42(5-2)30(27)45;;/h13-18,44H,4-12H2,1-3H3,(H2,35,43)(H,46,47,48)(H,49,50,51)(H,36,37,38,39);;/q;2*+1/p-2/b41-40+;;.
What are the key properties of dipotassium;4-[(5-carbamoyl-1-ethyl-4-methyl-6-oxido-2-oxo-3-pyridinyl)diazenyl]-2-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-5-sulfobenzenesulfonate?
dipotassium;4-[(5-carbamoyl-1-ethyl-4-methyl-6-oxido-2-oxo-3-pyridinyl)diazenyl]-2-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-5-sulfobenzenesulfonate has a molecular weight of 883.49 g/mol, XLogP of -0.41, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-[(5-carbamoyl-1-ethyl-4-methyl-6-oxido-2-oxo-3-pyridinyl)diazenyl]-2-[[4-chloro-6-(4-nonylphenoxy)-1,3,5-triazin-2-yl]amino]-5-sulfobenzenesulfonate is sourced from PubChem (CID 170845959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).