2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[2-sulfo-5-(2-sulfoethylcarbamoylamino)-4-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid

C40H32N12O21S7 — CID 158873061

IUPAC2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[2-sulfo-5-(2-sulfoethylcarbamoylamino)-4-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1c(/N=N/c2ccc3c(O)c(/N=N/c4cc(NC(=O)NCCS(=O)(=O)O)c(/N=N/c5nc6ccc(SOOO)cc6s5)cc4S(=O)(=O)O)c(SOOO)cc3c2S(=O)(=O)O)c(O)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C39H28N12O18S6.CH4O3S/c1-17-21(16-40)36-42-22-4-2-3-5-28(22)51(36)37(53)32(17)48-45-24-9-7-19-20(35(24)75(63,64)65)13-30(72-69-67-56)33(34(19)52)49-47-27-14-25(43-38(54)41-10-11-73(57,58)59)26(15-31(27)74(60,61)62)46-50-39-44-23-8-6-18(71-68-66-55)12-29(23)70-39;1-5(2,3)4/h2-9,12-15,52-53,55-56H,10-11H2,1H3,(H2,41,43,54)(H,57,58,59)(H,60,61,62)(H,63,64,65);1H3,(H,2,3,4)/b48-45+,49-47+,50-46+;
InChIKeyQBBNEDCGSGXEAY-XNMAJGQJSA-N
MW1241.23 g/mol
LogP8.95
Rot. Bonds18

About 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[2-sulfo-5-(2-sulfoethylcarbamoylamino)-4-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid

2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[2-sulfo-5-(2-sulfoethylcarbamoylamino)-4-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid (PubChem CID 158873061) has the molecular formula C40H32N12O21S7 and a molecular weight of 1241.23 g/mol. Its IUPAC name is 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[2-sulfo-5-(2-sulfoethylcarbamoylamino)-4-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid.

Molecular Properties

Compound Name2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[2-sulfo-5-(2-sulfoethylcarbamoylamino)-4-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid
PubChem CID158873061
Molecular FormulaC40H32N12O21S7
Molecular Weight1241.23 g/mol
Exact Mass1239.98
IUPAC Name2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[2-sulfo-5-(2-sulfoethylcarbamoylamino)-4-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1c(/N=N/c2ccc3c(O)c(/N=N/c4cc(NC(=O)NCCS(=O)(=O)O)c(/N=N/c5nc6ccc(SOOO)cc6s5)cc4S(=O)(=O)O)c(SOOO)cc3c2S(=O)(=O)O)c(O)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C39H28N12O18S6.CH4O3S/c1-17-21(16-40)36-42-22-4-2-3-5-28(22)51(36)37(53)32(17)48-45-24-9-7-19-20(35(24)75(63,64)65)13-30(72-69-67-56)33(34(19)52)49-47-27-14-25(43-38(54)41-10-11-73(57,58)59)26(15-31(27)74(60,61)62)46-50-39-44-23-8-6-18(71-68-66-55)12-29(23)70-39;1-5(2,3)4/h2-9,12-15,52-53,55-56H,10-11H2,1H3,(H2,41,43,54)(H,57,58,59)(H,60,61,62)(H,63,64,65);1H3,(H,2,3,4)/b48-45+,49-47+,50-46+;
InChIKeyQBBNEDCGSGXEAY-XNMAJGQJSA-N
XLogP8.95
TPSA504.59 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001241.23
LogP ≤ 58.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[2-sulfo-5-(2-sulfoethylcarbamoylamino)-4-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid with MolForge

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Related Compounds

2-[[2-benzamido-4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid;methanesulfonic acid
CID 158756582
2-[[2-benzamido-4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-sulfophenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
CID 135973310
2-[[4-[[6-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-(trioxidanylsulfanyl)-1,3-benzothiazole-7-sulfonic acid
CID 135973320
2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[5-methyl-2-(3-sulfopropoxy)-4-[[5-[2-(trioxidanylsulfanyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid
CID 160707515
2-[[4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-6-methoxy-1,3-benzothiazole-7-sulfonic acid
CID 135973253
2-[[4-[[7-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2-methoxy-5-[3-sulfopropyl-[3-(trioxidanylsulfanyl)propyl]amino]phenyl]diazenyl]-6-nitro-1,3-benzothiazole-4-sulfonic acid;methanesulfonic acid
CID 159651650
3-[2-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-methyl-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenoxy]propane-1-sulfonic acid;methanesulfonic acid
CID 157423861
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-[[6-(carboxymethylamino)-5-cyano-4-methyl-3-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]-2-pyridinyl]amino]acetic acid
CID 59650162
2-[[4-[[4-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid;sulfur trioxide
CID 161080280
2-[[4-[(3-tert-butyl-4-cyano-1-hydroxypyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-[3-(trioxidanylsulfanyl)propoxy]phenyl]diazenyl]-5-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]benzenesulfonic acid;methanesulfonic acid
CID 158167253
2-[[4-[[6-[(4-carbamoyl-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-(2-carboxyethoxy)-2-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylic acid
CID 135973304

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[2-sulfo-5-(2-sulfoethylcarbamoylamino)-4-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid?
The IUPAC name of 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[2-sulfo-5-(2-sulfoethylcarbamoylamino)-4-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid (CID 158873061) is 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[2-sulfo-5-(2-sulfoethylcarbamoylamino)-4-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid.
What is the SMILES notation for 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[2-sulfo-5-(2-sulfoethylcarbamoylamino)-4-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid?
The canonical SMILES for 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[2-sulfo-5-(2-sulfoethylcarbamoylamino)-4-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid is CS(=O)(=O)O.Cc1c(/N=N/c2ccc3c(O)c(/N=N/c4cc(NC(=O)NCCS(=O)(=O)O)c(/N=N/c5nc6ccc(SOOO)cc6s5)cc4S(=O)(=O)O)c(SOOO)cc3c2S(=O)(=O)O)c(O)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[2-sulfo-5-(2-sulfoethylcarbamoylamino)-4-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid?
The InChIKey is QBBNEDCGSGXEAY-XNMAJGQJSA-N. The full InChI is InChI=1S/C39H28N12O18S6.CH4O3S/c1-17-21(16-40)36-42-22-4-2-3-5-28(22)51(36)37(53)32(17)48-45-24-9-7-19-20(35(24)75(63,64)65)13-30(72-69-67-56)33(34(19)52)49-47-27-14-25(43-38(54)41-10-11-73(57,58)59)26(15-31(27)74(60,61)62)46-50-39-44-23-8-6-18(71-68-66-55)12-29(23)70-39;1-5(2,3)4/h2-9,12-15,52-53,55-56H,10-11H2,1H3,(H2,41,43,54)(H,57,58,59)(H,60,61,62)(H,63,64,65);1H3,(H,2,3,4)/b48-45+,49-47+,50-46+;.
What are the key properties of 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[2-sulfo-5-(2-sulfoethylcarbamoylamino)-4-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid?
2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[2-sulfo-5-(2-sulfoethylcarbamoylamino)-4-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid has a molecular weight of 1241.23 g/mol, XLogP of 8.95, 18 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1-hydroxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-5-hydroxy-6-[[2-sulfo-5-(2-sulfoethylcarbamoylamino)-4-[[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid;methanesulfonic acid is sourced from PubChem (CID 158873061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).