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

C25H27ClN8O11S3 — CID 160754908

IUPAC4-[(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
SMILESC.CCn1c(O)c(CS(=O)(=O)O)c(C)c(/N=N/c2cc(Nc3nc(Cl)nc(Nc4ccccc4)n3)ccc2S(=O)(=O)O)c1=O.O=S(=O)=O
InChIInChI=1S/C24H23ClN8O8S2.CH4.O3S/c1-3-33-20(34)16(12-42(36,37)38)13(2)19(21(33)35)32-31-17-11-15(9-10-18(17)43(39,40)41)27-24-29-22(25)28-23(30-24)26-14-7-5-4-6-8-14;;1-4(2)3/h4-11,34H,3,12H2,1-2H3,(H,36,37,38)(H,39,40,41)(H2,26,27,28,29,30);1H4;/b32-31+;;
InChIKeyRKBSERHEEXKPGF-GLDAUVFXSA-N
MW747.19 g/mol
LogP3.89
Rot. Bonds10

About 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

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 (PubChem CID 160754908) has the molecular formula C25H27ClN8O11S3 and a molecular weight of 747.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID160754908
Molecular FormulaC25H27ClN8O11S3
Molecular Weight747.19 g/mol
Exact Mass746.06
IUPAC Name4-[(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
SMILESC.CCn1c(O)c(CS(=O)(=O)O)c(C)c(/N=N/c2cc(Nc3nc(Cl)nc(Nc4ccccc4)n3)ccc2S(=O)(=O)O)c1=O.O=S(=O)=O
InChIInChI=1S/C24H23ClN8O8S2.CH4.O3S/c1-3-33-20(34)16(12-42(36,37)38)13(2)19(21(33)35)32-31-17-11-15(9-10-18(17)43(39,40)41)27-24-29-22(25)28-23(30-24)26-14-7-5-4-6-8-14;;1-4(2)3/h4-11,34H,3,12H2,1-2H3,(H,36,37,38)(H,39,40,41)(H2,26,27,28,29,30);1H4;/b32-31+;;
InChIKeyRKBSERHEEXKPGF-GLDAUVFXSA-N
XLogP3.89
TPSA289.63 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.19
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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

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
CID 170841410
CID 170841410
2-[(5-acetyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]-4-(methylamino)benzenesulfonic acid
CID 162055697
CID 135796517
CID 135796517
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
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
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
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
hexasodium;bis(2-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)-3-pyridinyl]diazenyl]-4-methylbenzenesulfonate);4-(methylamino)-6-(4-oxidoperoxysulfanylanilino)-1H-1,3,5-triazin-2-one;3-[[4-(methylamino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate
CID 159700053
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-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid
CID 135829738

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCn1c(O)c(CS(=O)(=O)O)c(C)c(/N=N/c2cc(Nc3nc(Cl)nc(Nc4ccccc4)n3)ccc2S(=O)(=O)O)c1=O.O=S(=O)=O.
What is the InChIKey of 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?
The InChIKey is RKBSERHEEXKPGF-GLDAUVFXSA-N. The full InChI is InChI=1S/C24H23ClN8O8S2.CH4.O3S/c1-3-33-20(34)16(12-42(36,37)38)13(2)19(21(33)35)32-31-17-11-15(9-10-18(17)43(39,40)41)27-24-29-22(25)28-23(30-24)26-14-7-5-4-6-8-14;;1-4(2)3/h4-11,34H,3,12H2,1-2H3,(H,36,37,38)(H,39,40,41)(H2,26,27,28,29,30);1H4;/b32-31+;;.
What are the key properties of 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?
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 has a molecular weight of 747.19 g/mol, XLogP of 3.89, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160754908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).