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

C51H52ClN11O18S7 — CID 158708541

IUPAC2-[[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
SMILESCOc1ccc2c(nc3c(C#N)c(C)c(/N=N/c4cc(C)c(/N=N/c5cc(C)c(/N=N/c6cc(C)c(/N=N/c7ccc(Cl)cc7)cc6SCCCS(=O)(=O)O)cc5SCCCS(=O)(=O)O)cc4OCCCCS(=O)(=O)O)c(O)n32)c1S(=O)(=O)O.O=S(=O)=O
InChIInChI=1S/C51H52ClN11O15S6.O3S/c1-29-22-39(59-62-47-32(4)35(28-53)50-54-48-42(63(50)51(47)64)14-15-43(77-5)49(48)84(74,75)76)44(78-16-6-7-19-81(65,66)67)25-36(29)57-60-40-24-31(3)38(27-46(40)80-18-9-21-83(71,72)73)58-61-41-23-30(2)37(56-55-34-12-10-33(52)11-13-34)26-45(41)79-17-8-20-82(68,69)70;1-4(2)3/h10-15,22-27,64H,6-9,16-21H2,1-5H3,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);/b56-55+,60-57+,61-58+,62-59+;
InChIKeyIIKTVRDDMYJXTK-QOGJAHHOSA-N
MW1366.96 g/mol
LogP12.65
Rot. Bonds26

About 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

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 (PubChem CID 158708541) has the molecular formula C51H52ClN11O18S7 and a molecular weight of 1366.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID158708541
Molecular FormulaC51H52ClN11O18S7
Molecular Weight1366.96 g/mol
Exact Mass1365.12
IUPAC Name2-[[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
SMILESCOc1ccc2c(nc3c(C#N)c(C)c(/N=N/c4cc(C)c(/N=N/c5cc(C)c(/N=N/c6cc(C)c(/N=N/c7ccc(Cl)cc7)cc6SCCCS(=O)(=O)O)cc5SCCCS(=O)(=O)O)cc4OCCCCS(=O)(=O)O)c(O)n32)c1S(=O)(=O)O.O=S(=O)=O
InChIInChI=1S/C51H52ClN11O15S6.O3S/c1-29-22-39(59-62-47-32(4)35(28-53)50-54-48-42(63(50)51(47)64)14-15-43(77-5)49(48)84(74,75)76)44(78-16-6-7-19-81(65,66)67)25-36(29)57-60-40-24-31(3)38(27-46(40)80-18-9-21-83(71,72)73)58-61-41-23-30(2)37(56-55-34-12-10-33(52)11-13-34)26-45(41)79-17-8-20-82(68,69)70;1-4(2)3/h10-15,22-27,64H,6-9,16-21H2,1-5H3,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);/b56-55+,60-57+,61-58+,62-59+;
InChIKeyIIKTVRDDMYJXTK-QOGJAHHOSA-N
XLogP12.65
TPSA447.35 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001366.96
LogP ≤ 512.65
H-Bond Donors ≤ 55
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'}

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Related Compounds

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-[[5-acetamido-4-[[5-acetamido-4-[(4-chloro-3-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-4-cyano-1-hydroxy-8-methoxy-3-methylpyrido[1,2-a]benzimidazole-9-sulfonic acid
CID 136623977
3-[5-[[4-[[4-[(4-chloro-3-formyloxyphenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-2-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid
CID 136623924
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-[[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
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
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
CID 136623917
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-3,8-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
3-[2-[[4-carbamoyl-1-hydroxy-8-(hydroxymethyl)-3-methylpyrido[1,2-a]benzimidazol-2-yl]diazenyl]-5-[[4-[[4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-5-methyl-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid;bis(sulfur trioxide)
CID 158214447
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(nc3c(C#N)c(C)c(/N=N/c4cc(C)c(/N=N/c5cc(C)c(/N=N/c6cc(C)c(/N=N/c7ccc(Cl)cc7)cc6SCCCS(=O)(=O)O)cc5SCCCS(=O)(=O)O)cc4OCCCCS(=O)(=O)O)c(O)n32)c1S(=O)(=O)O.O=S(=O)=O.
What is the InChIKey of 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?
The InChIKey is IIKTVRDDMYJXTK-QOGJAHHOSA-N. The full InChI is InChI=1S/C51H52ClN11O15S6.O3S/c1-29-22-39(59-62-47-32(4)35(28-53)50-54-48-42(63(50)51(47)64)14-15-43(77-5)49(48)84(74,75)76)44(78-16-6-7-19-81(65,66)67)25-36(29)57-60-40-24-31(3)38(27-46(40)80-18-9-21-83(71,72)73)58-61-41-23-30(2)37(56-55-34-12-10-33(52)11-13-34)26-45(41)79-17-8-20-82(68,69)70;1-4(2)3/h10-15,22-27,64H,6-9,16-21H2,1-5H3,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);/b56-55+,60-57+,61-58+,62-59+;.
What are the key properties of 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?
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 has a molecular weight of 1366.96 g/mol, XLogP of 12.65, 26 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158708541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).