tetrakis(2-aminoethanol);3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

C33H50N8O8 — CID 138394988

IUPACtetrakis(2-aminoethanol);3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C.NCCO.NCCO.NCCO.NCCO
InChIInChI=1S/C25H22N4O4.4C2H7NO/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33;4*3-1-2-4/h4-13,28,30H,1-3H3,(H,32,33);4*4H,1-3H2/b27-26+;;;;
InChIKeyKATJHPQMIDUKRQ-SUKNUWSWSA-N
MW686.81 g/mol
LogP1.33
Rot. Bonds9

About tetrakis(2-aminoethanol);3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid

tetrakis(2-aminoethanol);3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (PubChem CID 138394988) has the molecular formula C33H50N8O8 and a molecular weight of 686.81 g/mol. Its IUPAC name is tetrakis(2-aminoethanol);3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.

Molecular Properties

Compound Nametetrakis(2-aminoethanol);3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
PubChem CID138394988
Molecular FormulaC33H50N8O8
Molecular Weight686.81 g/mol
Exact Mass686.38
IUPAC Nametetrakis(2-aminoethanol);3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid
SMILESCc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C.NCCO.NCCO.NCCO.NCCO
InChIInChI=1S/C25H22N4O4.4C2H7NO/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33;4*3-1-2-4/h4-13,28,30H,1-3H3,(H,32,33);4*4H,1-3H2/b27-26+;;;;
InChIKeyKATJHPQMIDUKRQ-SUKNUWSWSA-N
XLogP1.33
TPSA305.04 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 51.33
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-aminoethanol);3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The IUPAC name of tetrakis(2-aminoethanol);3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid (CID 138394988) is tetrakis(2-aminoethanol);3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid.
What is the SMILES notation for tetrakis(2-aminoethanol);3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The canonical SMILES for tetrakis(2-aminoethanol);3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is Cc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C.NCCO.NCCO.NCCO.NCCO.
What is the InChIKey of tetrakis(2-aminoethanol);3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
The InChIKey is KATJHPQMIDUKRQ-SUKNUWSWSA-N. The full InChI is InChI=1S/C25H22N4O4.4C2H7NO/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33;4*3-1-2-4/h4-13,28,30H,1-3H3,(H,32,33);4*4H,1-3H2/b27-26+;;;;.
What are the key properties of tetrakis(2-aminoethanol);3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid?
tetrakis(2-aminoethanol);3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid has a molecular weight of 686.81 g/mol, XLogP of 1.33, 9 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-aminoethanol);3-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 138394988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).