dipotassium;4-[5-[[2-acetamido-4-[propan-2-yl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate

C29H33Cl2K2N7O7S2 — CID 21351185

IUPACdipotassium;4-[5-[[2-acetamido-4-[propan-2-yl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate
SMILESCC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])C(C)C)ccc1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1c(Cl)cc(S(=O)(=O)[O-])cc1Cl.[K+].[K+]
InChIInChI=1S/C29H35Cl2N7O7S2.2K/c1-17(2)37(11-7-8-12-46(40,41)42)19-9-10-24(25(13-19)33-18(3)39)34-35-28-21(16-32)27(29(4,5)6)36-38(28)26-22(30)14-20(15-23(26)31)47(43,44)45;;/h9-10,13-15,17H,7-8,11-12H2,1-6H3,(H,33,39)(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2/b35-34+;;
InChIKeyRYZQCSIEMCGHGB-KGNAMTJXSA-L
MW804.86 g/mol
LogP0.17
Rot. Bonds12

About dipotassium;4-[5-[[2-acetamido-4-[propan-2-yl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate

dipotassium;4-[5-[[2-acetamido-4-[propan-2-yl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate (PubChem CID 21351185) has the molecular formula C29H33Cl2K2N7O7S2 and a molecular weight of 804.86 g/mol. Its IUPAC name is dipotassium;4-[5-[[2-acetamido-4-[propan-2-yl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate.

Molecular Properties

Compound Namedipotassium;4-[5-[[2-acetamido-4-[propan-2-yl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate
PubChem CID21351185
Molecular FormulaC29H33Cl2K2N7O7S2
Molecular Weight804.86 g/mol
Exact Mass803.05
IUPAC Namedipotassium;4-[5-[[2-acetamido-4-[propan-2-yl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate
SMILESCC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])C(C)C)ccc1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1c(Cl)cc(S(=O)(=O)[O-])cc1Cl.[K+].[K+]
InChIInChI=1S/C29H35Cl2N7O7S2.2K/c1-17(2)37(11-7-8-12-46(40,41)42)19-9-10-24(25(13-19)33-18(3)39)34-35-28-21(16-32)27(29(4,5)6)36-38(28)26-22(30)14-20(15-23(26)31)47(43,44)45;;/h9-10,13-15,17H,7-8,11-12H2,1-6H3,(H,33,39)(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2/b35-34+;;
InChIKeyRYZQCSIEMCGHGB-KGNAMTJXSA-L
XLogP0.17
TPSA213.07 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.86
LogP ≤ 50.17
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-[propan-2-yl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate?
The IUPAC name of dipotassium;4-[5-[[2-acetamido-4-[propan-2-yl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate (CID 21351185) is dipotassium;4-[5-[[2-acetamido-4-[propan-2-yl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate.
What is the SMILES notation for dipotassium;4-[5-[[2-acetamido-4-[propan-2-yl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate?
The canonical SMILES for dipotassium;4-[5-[[2-acetamido-4-[propan-2-yl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate is CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])C(C)C)ccc1/N=N/c1c(C#N)c(C(C)(C)C)nn1-c1c(Cl)cc(S(=O)(=O)[O-])cc1Cl.[K+].[K+].
What is the InChIKey of dipotassium;4-[5-[[2-acetamido-4-[propan-2-yl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate?
The InChIKey is RYZQCSIEMCGHGB-KGNAMTJXSA-L. The full InChI is InChI=1S/C29H35Cl2N7O7S2.2K/c1-17(2)37(11-7-8-12-46(40,41)42)19-9-10-24(25(13-19)33-18(3)39)34-35-28-21(16-32)27(29(4,5)6)36-38(28)26-22(30)14-20(15-23(26)31)47(43,44)45;;/h9-10,13-15,17H,7-8,11-12H2,1-6H3,(H,33,39)(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2/b35-34+;;.
What are the key properties of dipotassium;4-[5-[[2-acetamido-4-[propan-2-yl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate?
dipotassium;4-[5-[[2-acetamido-4-[propan-2-yl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate has a molecular weight of 804.86 g/mol, XLogP of 0.17, 12 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-[propan-2-yl(4-sulfonatobutyl)amino]phenyl]diazenyl]-3-tert-butyl-4-cyanopyrazol-1-yl]-3,5-dichlorobenzenesulfonate is sourced from PubChem (CID 21351185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).