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)

C50H52ClN11O19S7 — CID 158214447

IUPAC3-[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)
SMILESCc1cc(/N=N/c2cc(SCCCS(=O)(=O)O)c(/N=N/c3cc(OCCCS(=O)(=O)O)c(/N=N/c4c(C)c(C(N)=O)c5nc6ccc(CO)cc6n5c4O)cc3C)cc2C)c(SCCCS(=O)(=O)O)cc1/N=N/c1ccc(Cl)cc1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C50H52ClN11O13S5.2O3S/c1-28-20-39(58-61-47-31(4)46(48(52)64)49-53-35-13-8-32(27-63)23-42(35)62(49)50(47)65)43(75-14-5-17-78(66,67)68)24-36(28)56-59-40-22-30(3)38(26-45(40)77-16-7-19-80(72,73)74)57-60-41-21-29(2)37(55-54-34-11-9-33(51)10-12-34)25-44(41)76-15-6-18-79(69,70)71;2*1-4(2)3/h8-13,20-26,63,65H,5-7,14-19,27H2,1-4H3,(H2,52,64)(H,66,67,68)(H,69,70,71)(H,72,73,74);;/b55-54+,59-56+,60-57+,61-58+;;
InChIKeyGCLXWOGNVKNAAB-NYEFFKQBSA-N
MW1370.95 g/mol
LogP10.72
Rot. Bonds25

About 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)

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) (PubChem CID 158214447) has the molecular formula C50H52ClN11O19S7 and a molecular weight of 1370.95 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name3-[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)
PubChem CID158214447
Molecular FormulaC50H52ClN11O19S7
Molecular Weight1370.95 g/mol
Exact Mass1369.12
IUPAC Name3-[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)
SMILESCc1cc(/N=N/c2cc(SCCCS(=O)(=O)O)c(/N=N/c3cc(OCCCS(=O)(=O)O)c(/N=N/c4c(C)c(C(N)=O)c5nc6ccc(CO)cc6n5c4O)cc3C)cc2C)c(SCCCS(=O)(=O)O)cc1/N=N/c1ccc(Cl)cc1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C50H52ClN11O13S5.2O3S/c1-28-20-39(58-61-47-31(4)46(48(52)64)49-53-35-13-8-32(27-63)23-42(35)62(49)50(47)65)43(75-14-5-17-78(66,67)68)24-36(28)56-59-40-22-30(3)38(26-45(40)77-16-7-19-80(72,73)74)57-60-41-21-29(2)37(55-54-34-11-9-33(51)10-12-34)25-44(41)76-15-6-18-79(69,70)71;2*1-4(2)3/h8-13,20-26,63,65H,5-7,14-19,27H2,1-4H3,(H2,52,64)(H,66,67,68)(H,69,70,71)(H,72,73,74);;/b55-54+,59-56+,60-57+,61-58+;;
InChIKeyGCLXWOGNVKNAAB-NYEFFKQBSA-N
XLogP10.72
TPSA474.49 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001370.95
LogP ≤ 510.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

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 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) with MolForge

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Related Compounds

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-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-[[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
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
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-[[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-[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-[(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-3,7-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-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-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

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1cc(/N=N/c2cc(SCCCS(=O)(=O)O)c(/N=N/c3cc(OCCCS(=O)(=O)O)c(/N=N/c4c(C)c(C(N)=O)c5nc6ccc(CO)cc6n5c4O)cc3C)cc2C)c(SCCCS(=O)(=O)O)cc1/N=N/c1ccc(Cl)cc1.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 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)?
The InChIKey is GCLXWOGNVKNAAB-NYEFFKQBSA-N. The full InChI is InChI=1S/C50H52ClN11O13S5.2O3S/c1-28-20-39(58-61-47-31(4)46(48(52)64)49-53-35-13-8-32(27-63)23-42(35)62(49)50(47)65)43(75-14-5-17-78(66,67)68)24-36(28)56-59-40-22-30(3)38(26-45(40)77-16-7-19-80(72,73)74)57-60-41-21-29(2)37(55-54-34-11-9-33(51)10-12-34)25-44(41)76-15-6-18-79(69,70)71;2*1-4(2)3/h8-13,20-26,63,65H,5-7,14-19,27H2,1-4H3,(H2,52,64)(H,66,67,68)(H,69,70,71)(H,72,73,74);;/b55-54+,59-56+,60-57+,61-58+;;.
What are the key properties of 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)?
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) has a molecular weight of 1370.95 g/mol, XLogP of 10.72, 25 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 158214447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).