pentapotassium;4-[5-[[4-[bis(4-sulfonatobutyl)amino]-2-[(3-oxidoperoxysulfanyl-5-sulfonatobenzoyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dichlorobenzenesulfonate

C34H32Cl2K5N7O16S5 — CID 21351173

About pentapotassium;4-[5-[[4-[bis(4-sulfonatobutyl)amino]-2-[(3-oxidoperoxysulfanyl-5-sulfonatobenzoyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dichlorobenzenesulfonate

pentapotassium;4-[5-[[4-[bis(4-sulfonatobutyl)amino]-2-[(3-oxidoperoxysulfanyl-5-sulfonatobenzoyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dichlorobenzenesulfonate (PubChem CID 21351173) has the molecular formula C34H32Cl2K5N7O16S5 and a molecular weight of 1221.39 g/mol. Its IUPAC name is pentapotassium;4-[5-[[4-[bis(4-sulfonatobutyl)amino]-2-[(3-oxidoperoxysulfanyl-5-sulfonatobenzoyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dichlorobenzenesulfonate.

Molecular Properties

• Compound Name: pentapotassium;4-[5-[[4-[bis(4-sulfonatobutyl)amino]-2-[(3-oxidoperoxysulfanyl-5-sulfonatobenzoyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dichlorobenzenesulfonate
• PubChem CID: 21351173
• Molecular Formula: C34H32Cl2K5N7O16S5
• Molecular Weight: 1221.39 g/mol
• Exact Mass: 1218.81
• IUPAC Name: pentapotassium;4-[5-[[4-[bis(4-sulfonatobutyl)amino]-2-[(3-oxidoperoxysulfanyl-5-sulfonatobenzoyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dichlorobenzenesulfonate
• SMILES: CC(C)c1nn(-c2c(Cl)cc(S(=O)(=O)[O-])cc2Cl)c(/N=N/c2ccc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])cc2NC(=O)c2cc(SOO[O-])cc(S(=O)(=O)[O-])c2)c1C#N.[K+].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C34H37Cl2N7O16S5.5K/c1-20(2)31-26(19-37)33(43(41-31)32-27(35)17-25(18-28(32)36)64(55,56)57)40-39-29-8-7-22(42(9-3-5-11-61(46,47)48)10-4-6-12-62(49,50)51)15-30(29)38-34(44)21-13-23(60-59-58-45)16-24(14-21)63(52,53)54;;;;;/h7-8,13-18,20,45H,3-6,9-12H2,1-2H3,(H,38,44)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57);;;;;/q;5*+1/p-5/b40-39+
• InChIKey: KQDQHZGLKNHGIU-BYVPDBMWSA-I
• XLogP: -10.64
• TPSA: 368.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1221.39
LogP ≤ 5	-10.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

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'}

Frequently Asked Questions

What is the IUPAC name of pentapotassium;4-[5-[[4-[bis(4-sulfonatobutyl)amino]-2-[(3-oxidoperoxysulfanyl-5-sulfonatobenzoyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dichlorobenzenesulfonate?

The IUPAC name of pentapotassium;4-[5-[[4-[bis(4-sulfonatobutyl)amino]-2-[(3-oxidoperoxysulfanyl-5-sulfonatobenzoyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dichlorobenzenesulfonate (CID 21351173) is pentapotassium;4-[5-[[4-[bis(4-sulfonatobutyl)amino]-2-[(3-oxidoperoxysulfanyl-5-sulfonatobenzoyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dichlorobenzenesulfonate.

What is the SMILES notation for pentapotassium;4-[5-[[4-[bis(4-sulfonatobutyl)amino]-2-[(3-oxidoperoxysulfanyl-5-sulfonatobenzoyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dichlorobenzenesulfonate?

The canonical SMILES for pentapotassium;4-[5-[[4-[bis(4-sulfonatobutyl)amino]-2-[(3-oxidoperoxysulfanyl-5-sulfonatobenzoyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dichlorobenzenesulfonate is CC(C)c1nn(-c2c(Cl)cc(S(=O)(=O)[O-])cc2Cl)c(/N=N/c2ccc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])cc2NC(=O)c2cc(SOO[O-])cc(S(=O)(=O)[O-])c2)c1C#N.[K+].[K+].[K+].[K+].[K+].

What is the InChIKey of pentapotassium;4-[5-[[4-[bis(4-sulfonatobutyl)amino]-2-[(3-oxidoperoxysulfanyl-5-sulfonatobenzoyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dichlorobenzenesulfonate?

The InChIKey is KQDQHZGLKNHGIU-BYVPDBMWSA-I. The full InChI is InChI=1S/C34H37Cl2N7O16S5.5K/c1-20(2)31-26(19-37)33(43(41-31)32-27(35)17-25(18-28(32)36)64(55,56)57)40-39-29-8-7-22(42(9-3-5-11-61(46,47)48)10-4-6-12-62(49,50)51)15-30(29)38-34(44)21-13-23(60-59-58-45)16-24(14-21)63(52,53)54;;;;;/h7-8,13-18,20,45H,3-6,9-12H2,1-2H3,(H,38,44)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57);;;;;/q;5*+1/p-5/b40-39+;;;;;.

What are the key properties of pentapotassium;4-[5-[[4-[bis(4-sulfonatobutyl)amino]-2-[(3-oxidoperoxysulfanyl-5-sulfonatobenzoyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dichlorobenzenesulfonate?

pentapotassium;4-[5-[[4-[bis(4-sulfonatobutyl)amino]-2-[(3-oxidoperoxysulfanyl-5-sulfonatobenzoyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dichlorobenzenesulfonate has a molecular weight of 1221.39 g/mol, XLogP of -10.64, 22 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for pentapotassium;4-[5-[[4-[bis(4-sulfonatobutyl)amino]-2-[(3-oxidoperoxysulfanyl-5-sulfonatobenzoyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dichlorobenzenesulfonate is sourced from PubChem (CID 21351173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).