tetrapotassium;5-[[4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]sulfinylamino]benzene-1,3-disulfonate

C32H30Cl2K4N8O14S5 — CID 18335423

IUPACtetrapotassium;5-[[4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]sulfinylamino]benzene-1,3-disulfonate
SMILESCC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1c(Cl)cc(S(=O)Nc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2)cc1Cl.[K+].[K+].[K+].[K+]
InChIInChI=1S/C32H34Cl2N8O14S5.4K/c1-20(43)37-30-14-23(41(8-2-4-10-58(45,46)47)9-3-5-11-59(48,49)50)6-7-29(30)38-39-32-21(18-35)19-36-42(32)31-27(33)15-24(16-28(31)34)57(44)40-22-12-25(60(51,52)53)17-26(13-22)61(54,55)56;;;;/h6-7,12-17,19,40H,2-5,8-11H2,1H3,(H,37,43)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4/b39-38+;;;;
InChIKeyNDLYWWJVMLHYNG-LLAJLYISSA-J
MW1138.27 g/mol
LogP-8.16
Rot. Bonds20

About tetrapotassium;5-[[4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]sulfinylamino]benzene-1,3-disulfonate

tetrapotassium;5-[[4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]sulfinylamino]benzene-1,3-disulfonate (PubChem CID 18335423) has the molecular formula C32H30Cl2K4N8O14S5 and a molecular weight of 1138.27 g/mol. Its IUPAC name is tetrapotassium;5-[[4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]sulfinylamino]benzene-1,3-disulfonate.

Molecular Properties

Compound Nametetrapotassium;5-[[4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]sulfinylamino]benzene-1,3-disulfonate
PubChem CID18335423
Molecular FormulaC32H30Cl2K4N8O14S5
Molecular Weight1138.27 g/mol
Exact Mass1135.84
IUPAC Nametetrapotassium;5-[[4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]sulfinylamino]benzene-1,3-disulfonate
SMILESCC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1c(Cl)cc(S(=O)Nc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2)cc1Cl.[K+].[K+].[K+].[K+]
InChIInChI=1S/C32H34Cl2N8O14S5.4K/c1-20(43)37-30-14-23(41(8-2-4-10-58(45,46)47)9-3-5-11-59(48,49)50)6-7-29(30)38-39-32-21(18-35)19-36-42(32)31-27(33)15-24(16-28(31)34)57(44)40-22-12-25(60(51,52)53)17-26(13-22)61(54,55)56;;;;/h6-7,12-17,19,40H,2-5,8-11H2,1H3,(H,37,43)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4/b39-38+;;;;
InChIKeyNDLYWWJVMLHYNG-LLAJLYISSA-J
XLogP-8.16
TPSA356.57 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001138.27
LogP ≤ 5-8.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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 tetrapotassium;5-[[4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]sulfinylamino]benzene-1,3-disulfonate?
The IUPAC name of tetrapotassium;5-[[4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]sulfinylamino]benzene-1,3-disulfonate (CID 18335423) is tetrapotassium;5-[[4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]sulfinylamino]benzene-1,3-disulfonate.
What is the SMILES notation for tetrapotassium;5-[[4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]sulfinylamino]benzene-1,3-disulfonate?
The canonical SMILES for tetrapotassium;5-[[4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]sulfinylamino]benzene-1,3-disulfonate is CC(=O)Nc1cc(N(CCCCS(=O)(=O)[O-])CCCCS(=O)(=O)[O-])ccc1/N=N/c1c(C#N)cnn1-c1c(Cl)cc(S(=O)Nc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2)cc1Cl.[K+].[K+].[K+].[K+].
What is the InChIKey of tetrapotassium;5-[[4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]sulfinylamino]benzene-1,3-disulfonate?
The InChIKey is NDLYWWJVMLHYNG-LLAJLYISSA-J. The full InChI is InChI=1S/C32H34Cl2N8O14S5.4K/c1-20(43)37-30-14-23(41(8-2-4-10-58(45,46)47)9-3-5-11-59(48,49)50)6-7-29(30)38-39-32-21(18-35)19-36-42(32)31-27(33)15-24(16-28(31)34)57(44)40-22-12-25(60(51,52)53)17-26(13-22)61(54,55)56;;;;/h6-7,12-17,19,40H,2-5,8-11H2,1H3,(H,37,43)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4/b39-38+;;;;.
What are the key properties of tetrapotassium;5-[[4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]sulfinylamino]benzene-1,3-disulfonate?
tetrapotassium;5-[[4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]sulfinylamino]benzene-1,3-disulfonate has a molecular weight of 1138.27 g/mol, XLogP of -8.16, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrapotassium;5-[[4-[5-[[2-acetamido-4-[bis(4-sulfonatobutyl)amino]phenyl]diazenyl]-4-cyanopyrazol-1-yl]-3,5-dichlorophenyl]sulfinylamino]benzene-1,3-disulfonate is sourced from PubChem (CID 18335423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).