pentapotassium;3-[[5-[bis(4-sulfonatobutyl)amino]-2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate

C31H26Cl2K5N7O16S5 — CID 18335379

IUPACpentapotassium;3-[[5-[bis(4-sulfonatobutyl)amino]-2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate
SMILESN#Cc1cnn(-c2c(Cl)cc(SOO[O-])cc2Cl)c1/N=N/c1ccc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])cc1NC(=O)c1cc(SOO[O-])cc(S(=O)(=O)[O-])c1.[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/C31H31Cl2N7O16S5.5K/c32-25-15-23(58-56-54-43)16-26(33)29(25)40-30(20(17-34)18-35-40)38-37-27-6-5-21(39(7-1-3-9-59(44,45)46)8-2-4-10-60(47,48)49)13-28(27)36-31(41)19-11-22(57-55-53-42)14-24(12-19)61(50,51)52;;;;;/h5-6,11-16,18,42-43H,1-4,7-10H2,(H,36,41)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;;/q;5*+1/p-5/b38-37+;;;;;
InChIKeyFRCWUPFZGIMEJH-UGPCQCMPSA-I
MW1179.31 g/mol
LogP-11.44
Rot. Bonds23

About pentapotassium;3-[[5-[bis(4-sulfonatobutyl)amino]-2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate

pentapotassium;3-[[5-[bis(4-sulfonatobutyl)amino]-2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate (PubChem CID 18335379) has the molecular formula C31H26Cl2K5N7O16S5 and a molecular weight of 1179.31 g/mol. Its IUPAC name is pentapotassium;3-[[5-[bis(4-sulfonatobutyl)amino]-2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate.

Molecular Properties

Compound Namepentapotassium;3-[[5-[bis(4-sulfonatobutyl)amino]-2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate
PubChem CID18335379
Molecular FormulaC31H26Cl2K5N7O16S5
Molecular Weight1179.31 g/mol
Exact Mass1176.76
IUPAC Namepentapotassium;3-[[5-[bis(4-sulfonatobutyl)amino]-2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate
SMILESN#Cc1cnn(-c2c(Cl)cc(SOO[O-])cc2Cl)c1/N=N/c1ccc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])cc1NC(=O)c1cc(SOO[O-])cc(S(=O)(=O)[O-])c1.[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/C31H31Cl2N7O16S5.5K/c32-25-15-23(58-56-54-43)16-26(33)29(25)40-30(20(17-34)18-35-40)38-37-27-6-5-21(39(7-1-3-9-59(44,45)46)8-2-4-10-60(47,48)49)13-28(27)36-31(41)19-11-22(57-55-53-42)14-24(12-19)61(50,51)52;;;;;/h5-6,11-16,18,42-43H,1-4,7-10H2,(H,36,41)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;;/q;5*+1/p-5/b38-37+;;;;;
InChIKeyFRCWUPFZGIMEJH-UGPCQCMPSA-I
XLogP-11.44
TPSA353.31 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.31
LogP ≤ 5-11.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentapotassium;3-[[5-[bis(4-sulfonatobutyl)amino]-2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate?
The IUPAC name of pentapotassium;3-[[5-[bis(4-sulfonatobutyl)amino]-2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate (CID 18335379) is pentapotassium;3-[[5-[bis(4-sulfonatobutyl)amino]-2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate.
What is the SMILES notation for pentapotassium;3-[[5-[bis(4-sulfonatobutyl)amino]-2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate?
The canonical SMILES for pentapotassium;3-[[5-[bis(4-sulfonatobutyl)amino]-2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate is N#Cc1cnn(-c2c(Cl)cc(SOO[O-])cc2Cl)c1/N=N/c1ccc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])cc1NC(=O)c1cc(SOO[O-])cc(S(=O)(=O)[O-])c1.[K+].[K+].[K+].[K+].[K+].
What is the InChIKey of pentapotassium;3-[[5-[bis(4-sulfonatobutyl)amino]-2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate?
The InChIKey is FRCWUPFZGIMEJH-UGPCQCMPSA-I. The full InChI is InChI=1S/C31H31Cl2N7O16S5.5K/c32-25-15-23(58-56-54-43)16-26(33)29(25)40-30(20(17-34)18-35-40)38-37-27-6-5-21(39(7-1-3-9-59(44,45)46)8-2-4-10-60(47,48)49)13-28(27)36-31(41)19-11-22(57-55-53-42)14-24(12-19)61(50,51)52;;;;;/h5-6,11-16,18,42-43H,1-4,7-10H2,(H,36,41)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;;/q;5*+1/p-5/b38-37+;;;;;.
What are the key properties of pentapotassium;3-[[5-[bis(4-sulfonatobutyl)amino]-2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate?
pentapotassium;3-[[5-[bis(4-sulfonatobutyl)amino]-2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate has a molecular weight of 1179.31 g/mol, XLogP of -11.44, 23 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for pentapotassium;3-[[5-[bis(4-sulfonatobutyl)amino]-2-[[4-cyano-1-(2,6-dichloro-4-oxidoperoxysulfanylphenyl)pyrazol-5-yl]diazenyl]phenyl]carbamoyl]-5-oxidoperoxysulfanylbenzenesulfonate is sourced from PubChem (CID 18335379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).