dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dimethylbenzenesulfonate

C29H35K2N7O7S2 — CID 21351193

IUPACdipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dimethylbenzenesulfonate
SMILESCCN(CCCCS(=O)(=O)[O-])c1ccc(/N=N/c2c(C#N)c(C(C)C)nn2-c2c(C)cc(S(=O)(=O)[O-])cc2C)c(NC(C)=O)c1.[K+].[K+]
InChIInChI=1S/C29H37N7O7S2.2K/c1-7-35(12-8-9-13-44(38,39)40)22-10-11-25(26(16-22)31-21(6)37)32-33-29-24(17-30)27(18(2)3)34-36(29)28-19(4)14-23(15-20(28)5)45(41,42)43;;/h10-11,14-16,18H,7-9,12-13H2,1-6H3,(H,31,37)(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/b33-32+;;
InChIKeyPXWGINOGMVWWLF-BZAYTVMESA-L
MW735.97 g/mol
LogP-1.08
Rot. Bonds13

About dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dimethylbenzenesulfonate

dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dimethylbenzenesulfonate (PubChem CID 21351193) has the molecular formula C29H35K2N7O7S2 and a molecular weight of 735.97 g/mol. Its IUPAC name is dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Namedipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dimethylbenzenesulfonate
PubChem CID21351193
Molecular FormulaC29H35K2N7O7S2
Molecular Weight735.97 g/mol
Exact Mass735.13
IUPAC Namedipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dimethylbenzenesulfonate
SMILESCCN(CCCCS(=O)(=O)[O-])c1ccc(/N=N/c2c(C#N)c(C(C)C)nn2-c2c(C)cc(S(=O)(=O)[O-])cc2C)c(NC(C)=O)c1.[K+].[K+]
InChIInChI=1S/C29H37N7O7S2.2K/c1-7-35(12-8-9-13-44(38,39)40)22-10-11-25(26(16-22)31-21(6)37)32-33-29-24(17-30)27(18(2)3)34-36(29)28-19(4)14-23(15-20(28)5)45(41,42)43;;/h10-11,14-16,18H,7-9,12-13H2,1-6H3,(H,31,37)(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/b33-32+;;
InChIKeyPXWGINOGMVWWLF-BZAYTVMESA-L
XLogP-1.08
TPSA213.07 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.97
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dimethylbenzenesulfonate?
The IUPAC name of dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dimethylbenzenesulfonate (CID 21351193) is dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dimethylbenzenesulfonate.
What is the SMILES notation for dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dimethylbenzenesulfonate?
The canonical SMILES for dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dimethylbenzenesulfonate is CCN(CCCCS(=O)(=O)[O-])c1ccc(/N=N/c2c(C#N)c(C(C)C)nn2-c2c(C)cc(S(=O)(=O)[O-])cc2C)c(NC(C)=O)c1.[K+].[K+].
What is the InChIKey of dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dimethylbenzenesulfonate?
The InChIKey is PXWGINOGMVWWLF-BZAYTVMESA-L. The full InChI is InChI=1S/C29H37N7O7S2.2K/c1-7-35(12-8-9-13-44(38,39)40)22-10-11-25(26(16-22)31-21(6)37)32-33-29-24(17-30)27(18(2)3)34-36(29)28-19(4)14-23(15-20(28)5)45(41,42)43;;/h10-11,14-16,18H,7-9,12-13H2,1-6H3,(H,31,37)(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2/b33-32+;;.
What are the key properties of dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dimethylbenzenesulfonate?
dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dimethylbenzenesulfonate has a molecular weight of 735.97 g/mol, XLogP of -1.08, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-[5-[[2-acetamido-4-[ethyl(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyano-3-propan-2-ylpyrazol-1-yl]-3,5-dimethylbenzenesulfonate is sourced from PubChem (CID 21351193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).