2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide

C45H40N10O19S7 — CID 160868047

IUPAC2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide
SMILESCc1cc(/N=N/c2c(C)c(C#N)c3nc4c(S(=O)(=O)O)cc(CO)cc4n3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1cc(CO)c(/N=N/c2nc3c(S(=O)(=O)O)cc4ccccc4c3s2)cc1SCCCS(=O)(=O)O.O=S(=O)=O
InChIInChI=1S/C45H40N10O16S6.O3S/c1-23-13-32(51-53-39-24(2)29(20-46)43-47-40-34(55(43)44(39)58)14-25(21-56)15-37(40)76(65,66)67)35(71-9-5-11-74(59,60)61)18-30(23)49-52-33-16-27(22-57)31(19-36(33)72-10-6-12-75(62,63)64)50-54-45-48-41-38(77(68,69)70)17-26-7-3-4-8-28(26)42(41)73-45;1-4(2)3/h3-4,7-8,13-19,56-58H,5-6,9-12,21-22H2,1-2H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);/b52-49+,53-51+,54-50+;
InChIKeySLJVGLZHUFKEKM-GZWIMWIYSA-N
MW1249.33 g/mol
LogP8.19
Rot. Bonds20

About 2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide

2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide (PubChem CID 160868047) has the molecular formula C45H40N10O19S7 and a molecular weight of 1249.33 g/mol. Its IUPAC name is 2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide
PubChem CID160868047
Molecular FormulaC45H40N10O19S7
Molecular Weight1249.33 g/mol
Exact Mass1248.05
IUPAC Name2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide
SMILESCc1cc(/N=N/c2c(C)c(C#N)c3nc4c(S(=O)(=O)O)cc(CO)cc4n3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1cc(CO)c(/N=N/c2nc3c(S(=O)(=O)O)cc4ccccc4c3s2)cc1SCCCS(=O)(=O)O.O=S(=O)=O
InChIInChI=1S/C45H40N10O16S6.O3S/c1-23-13-32(51-53-39-24(2)29(20-46)43-47-40-34(55(43)44(39)58)14-25(21-56)15-37(40)76(65,66)67)35(71-9-5-11-74(59,60)61)18-30(23)49-52-33-16-27(22-57)31(19-36(33)72-10-6-12-75(62,63)64)50-54-45-48-41-38(77(68,69)70)17-26-7-3-4-8-28(26)42(41)73-45;1-4(2)3/h3-4,7-8,13-19,56-58H,5-6,9-12,21-22H2,1-2H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);/b52-49+,53-51+,54-50+;
InChIKeySLJVGLZHUFKEKM-GZWIMWIYSA-N
XLogP8.19
TPSA466.75 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001249.33
LogP ≤ 58.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

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 2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide with MolForge

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Related Compounds

2-[[4-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid;bis(sulfur trioxide)
CID 157278424
2-[[4-[[4-[(4-cyano-1-hydroxy-8-methoxy-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid;sulfur trioxide
CID 159345379
2-[[4-[[4-[(4-cyano-1-hydroxy-3,7-dimethyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid;sulfur trioxide
CID 157235920
CID 135979221
CID 135979221
2-[[4-[[4-[(4-cyano-1-hydroxy-3,8-dimethyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methoxy-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid
CID 136600869
2-[[4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-propoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid;methanesulfonic acid
CID 137147816
3-[2-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methylpyrido[1,2-a]benzimidazol-2-yl]diazenyl]-4-methyl-5-[[5-methyl-4-[[5-methyl-4-phenyldiazenyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;bis(sulfur trioxide)
CID 157058791
2-[[4-[[4-[(7-acetamido-4-cyano-1-hydroxy-3-methyl-8-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,8-disulfonic acid;sulfur trioxide
CID 161139539
2-[[2-acetamido-4-[[4-[(7-chloro-4-cyano-1-hydroxy-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,7-disulfonic acid
CID 136600875
2-[[4-[[4-[[4-[(4-chloro-2-cyanophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-8-sulfonic acid;sulfur trioxide
CID 158775239
2-[[2-acetamido-4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methoxy-5-(3-sulfopropoxy)phenyl]diazenyl]-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4,6,8-trisulfonic acid
CID 136625587
2-[[4-[[4-[[4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(4-sulfobutoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazole-6-sulfonic acid;sulfur trioxide
CID 158708541

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide?
The IUPAC name of 2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide (CID 160868047) is 2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide.
What is the SMILES notation for 2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide?
The canonical SMILES for 2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide is Cc1cc(/N=N/c2c(C)c(C#N)c3nc4c(S(=O)(=O)O)cc(CO)cc4n3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1cc(CO)c(/N=N/c2nc3c(S(=O)(=O)O)cc4ccccc4c3s2)cc1SCCCS(=O)(=O)O.O=S(=O)=O.
What is the InChIKey of 2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide?
The InChIKey is SLJVGLZHUFKEKM-GZWIMWIYSA-N. The full InChI is InChI=1S/C45H40N10O16S6.O3S/c1-23-13-32(51-53-39-24(2)29(20-46)43-47-40-34(55(43)44(39)58)14-25(21-56)15-37(40)76(65,66)67)35(71-9-5-11-74(59,60)61)18-30(23)49-52-33-16-27(22-57)31(19-36(33)72-10-6-12-75(62,63)64)50-54-45-48-41-38(77(68,69)70)17-26-7-3-4-8-28(26)42(41)73-45;1-4(2)3/h3-4,7-8,13-19,56-58H,5-6,9-12,21-22H2,1-2H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);/b52-49+,53-51+,54-50+;.
What are the key properties of 2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide?
2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide has a molecular weight of 1249.33 g/mol, XLogP of 8.19, 20 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[[4-cyano-1-hydroxy-8-(hydroxymethyl)-3-methyl-6-sulfopyrido[1,2-a]benzimidazol-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-(hydroxymethyl)-5-(3-sulfopropylsulfanyl)phenyl]diazenyl]benzo[g][1,3]benzothiazole-4-sulfonic acid;sulfur trioxide is sourced from PubChem (CID 160868047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).