CID 170840316

C33H39ClN8Na2O10S2 — CID 170840316

IUPAC—
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.[Na].[Na]
InChIInChI=1S/C33H39ClN8O10S2.2Na/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);;/b41-40+;;
InChIKeyCRCWYHHDAHCCJP-GDXDGRBBSA-N
MW853.29 g/mol
LogP5.80
Rot. Bonds18

About CID 170840316

CID 170840316 (PubChem CID 170840316) has the molecular formula C33H39ClN8Na2O10S2 and a molecular weight of 853.29 g/mol.

Molecular Properties

Compound NameCID 170840316
PubChem CID170840316
Molecular FormulaC33H39ClN8Na2O10S2
Molecular Weight853.29 g/mol
Exact Mass852.17
IUPAC Name—
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.[Na].[Na]
InChIInChI=1S/C33H39ClN8O10S2.2Na/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);;/b41-40+;;
InChIKeyCRCWYHHDAHCCJP-GDXDGRBBSA-N
XLogP5.80
TPSA278.71 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.29
LogP ≤ 55.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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'}

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Related Compounds

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
CID 170839014
CID 170839014
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
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
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
2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid
CID 162055697
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
CID 135796517
CID 135796517
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
4,6-bis[[4-chloro-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid
CID 44551130
sodium 5-(4-hexylphenoxy)-2-sulfophenolate
CID 101291427
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

Frequently Asked Questions

What is the IUPAC name of CID 170840316?
The IUPAC name of CID 170840316 (CID 170840316) is not available.
What is the SMILES notation for CID 170840316?
The canonical SMILES for CID 170840316 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.[Na].[Na].
What is the InChIKey of CID 170840316?
The InChIKey is CRCWYHHDAHCCJP-GDXDGRBBSA-N. The full InChI is InChI=1S/C33H39ClN8O10S2.2Na/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);;/b41-40+;;.
What are the key properties of CID 170840316?
CID 170840316 has a molecular weight of 853.29 g/mol, XLogP of 5.80, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170840316 is sourced from PubChem (CID 170840316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).