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

C45H40N10O20S8 — CID 157235920

IUPAC2-[[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
SMILESCc1cc(/N=N/c2cc(OCCCS(=O)(=O)O)c(/N=N/c3c(C)c(C#N)c4nc5c(S(=O)(=O)O)c(C)ccc5n4c3O)cc2C)c(SCCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc3c2s1.O=S(=O)=O
InChIInChI=1S/C45H40N10O17S7.O3S/c1-22-7-10-34-39(42(22)79(69,70)71)47-43-29(21-46)25(4)38(44(56)55(34)43)53-51-32-15-23(2)30(19-35(32)72-11-5-13-75(57,58)59)49-52-33-16-24(3)31(20-36(33)73-12-6-14-76(60,61)62)50-54-45-48-40-37(78(66,67)68)17-26-8-9-27(77(63,64)65)18-28(26)41(40)74-45;1-4(2)3/h7-10,15-20,56H,5-6,11-14H2,1-4H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71);/b52-49+,53-51+,54-50+;
InChIKeyAUQCBKPKHAYDHG-GZWIMWIYSA-N
MW1297.40 g/mol
LogP9.07
Rot. Bonds19

About 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

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 (PubChem CID 157235920) has the molecular formula C45H40N10O20S8 and a molecular weight of 1297.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID157235920
Molecular FormulaC45H40N10O20S8
Molecular Weight1297.40 g/mol
Exact Mass1296.02
IUPAC Name2-[[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
SMILESCc1cc(/N=N/c2cc(OCCCS(=O)(=O)O)c(/N=N/c3c(C)c(C#N)c4nc5c(S(=O)(=O)O)c(C)ccc5n4c3O)cc2C)c(SCCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc3c2s1.O=S(=O)=O
InChIInChI=1S/C45H40N10O17S7.O3S/c1-22-7-10-34-39(42(22)79(69,70)71)47-43-29(21-46)25(4)38(44(56)55(34)43)53-51-32-15-23(2)30(19-35(32)72-11-5-13-75(57,58)59)49-52-33-16-24(3)31(20-36(33)73-12-6-14-76(60,61)62)50-54-45-48-40-37(78(66,67)68)17-26-8-9-27(77(63,64)65)18-28(26)41(40)74-45;1-4(2)3/h7-10,15-20,56H,5-6,11-14H2,1-4H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71);/b52-49+,53-51+,54-50+;
InChIKeyAUQCBKPKHAYDHG-GZWIMWIYSA-N
XLogP9.07
TPSA480.66 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001297.40
LogP ≤ 59.07
H-Bond Donors ≤ 56
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-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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-[[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-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
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-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-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
CID 135979221
CID 135979221
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
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-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-[[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-3,9-dimethylpyrido[1,2-a]benzimidazole-7-sulfonic acid;sulfur trioxide
CID 159552046

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(/N=N/c2cc(OCCCS(=O)(=O)O)c(/N=N/c3c(C)c(C#N)c4nc5c(S(=O)(=O)O)c(C)ccc5n4c3O)cc2C)c(SCCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc3c2s1.O=S(=O)=O.
What is the InChIKey of 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?
The InChIKey is AUQCBKPKHAYDHG-GZWIMWIYSA-N. The full InChI is InChI=1S/C45H40N10O17S7.O3S/c1-22-7-10-34-39(42(22)79(69,70)71)47-43-29(21-46)25(4)38(44(56)55(34)43)53-51-32-15-23(2)30(19-35(32)72-11-5-13-75(57,58)59)49-52-33-16-24(3)31(20-36(33)73-12-6-14-76(60,61)62)50-54-45-48-40-37(78(66,67)68)17-26-8-9-27(77(63,64)65)18-28(26)41(40)74-45;1-4(2)3/h7-10,15-20,56H,5-6,11-14H2,1-4H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71);/b52-49+,53-51+,54-50+;.
What are the key properties of 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?
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 has a molecular weight of 1297.40 g/mol, XLogP of 9.07, 19 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157235920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).