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

C44H40N12O23S7 — CID 159651650

IUPAC2-[[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
SMILESCOc1cc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)c(/N=N/c4c(C)c(C#N)c5nc6ccccc6n5c4O)cc3c2O)c(N(CCCSOOO)CCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cc([N+](=O)[O-])cc2s1.CS(=O)(=O)O
InChIInChI=1S/C43H36N12O20S6.CH4O3S/c1-21-25(20-44)41-45-26-7-3-4-8-30(26)54(41)42(57)37(21)50-49-29-17-24-22(14-35(29)80(65,66)67)13-34(78-75-73-61)39(40(24)56)51-47-27-19-32(71-2)28(18-31(27)53(9-5-11-76-74-72-60)10-6-12-79(62,63)64)48-52-43-46-38-33(77-43)15-23(55(58)59)16-36(38)81(68,69)70;1-5(2,3)4/h3-4,7-8,13-19,56-57,60-61H,5-6,9-12H2,1-2H3,(H,62,63,64)(H,65,66,67)(H,68,69,70);1H3,(H,2,3,4)/b50-49+,51-47+,52-48+;
InChIKeyKBYITMHSJXUNFL-QPKGJEMMSA-N
MW1329.33 g/mol
LogP9.97
Rot. Bonds24

About 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

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 (PubChem CID 159651650) has the molecular formula C44H40N12O23S7 and a molecular weight of 1329.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID159651650
Molecular FormulaC44H40N12O23S7
Molecular Weight1329.33 g/mol
Exact Mass1328.04
IUPAC Name2-[[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
SMILESCOc1cc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)c(/N=N/c4c(C)c(C#N)c5nc6ccccc6n5c4O)cc3c2O)c(N(CCCSOOO)CCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cc([N+](=O)[O-])cc2s1.CS(=O)(=O)O
InChIInChI=1S/C43H36N12O20S6.CH4O3S/c1-21-25(20-44)41-45-26-7-3-4-8-30(26)54(41)42(57)37(21)50-49-29-17-24-22(14-35(29)80(65,66)67)13-34(78-75-73-61)39(40(24)56)51-47-27-19-32(71-2)28(18-31(27)53(9-5-11-76-74-72-60)10-6-12-79(62,63)64)48-52-43-46-38-33(77-43)15-23(55(58)59)16-36(38)81(68,69)70;1-5(2,3)4/h3-4,7-8,13-19,56-57,60-61H,5-6,9-12H2,1-2H3,(H,62,63,64)(H,65,66,67)(H,68,69,70);1H3,(H,2,3,4)/b50-49+,51-47+,52-48+;
InChIKeyKBYITMHSJXUNFL-QPKGJEMMSA-N
XLogP9.97
TPSA519.07 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001329.33
LogP ≤ 59.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-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-[[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-[[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-[[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
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-[[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-[(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
CID 135979221
CID 135979221
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-[[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/N=N/c2c(SOOO)cc3cc(S(=O)(=O)O)c(/N=N/c4c(C)c(C#N)c5nc6ccccc6n5c4O)cc3c2O)c(N(CCCSOOO)CCCS(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cc([N+](=O)[O-])cc2s1.CS(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is KBYITMHSJXUNFL-QPKGJEMMSA-N. The full InChI is InChI=1S/C43H36N12O20S6.CH4O3S/c1-21-25(20-44)41-45-26-7-3-4-8-30(26)54(41)42(57)37(21)50-49-29-17-24-22(14-35(29)80(65,66)67)13-34(78-75-73-61)39(40(24)56)51-47-27-19-32(71-2)28(18-31(27)53(9-5-11-76-74-72-60)10-6-12-79(62,63)64)48-52-43-46-38-33(77-43)15-23(55(58)59)16-36(38)81(68,69)70;1-5(2,3)4/h3-4,7-8,13-19,56-57,60-61H,5-6,9-12H2,1-2H3,(H,62,63,64)(H,65,66,67)(H,68,69,70);1H3,(H,2,3,4)/b50-49+,51-47+,52-48+;.
What are the key properties of 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?
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 has a molecular weight of 1329.33 g/mol, XLogP of 9.97, 24 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159651650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).