tris(N,N-diethylethanamine);4-[5-methyl-4-[(1E,3Z,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-phenylpenta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

C49H71N7O8S2 — CID 90471186

IUPACtris(N,N-diethylethanamine);4-[5-methyl-4-[(1E,3Z,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-phenylpenta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
SMILESCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C(\C=C\c1c(C)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O)c1ccccc1.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC
InChIInChI=1S/C31H26N4O8S2.3C6H15N/c1-20-28(30(36)34(32-20)24-10-14-26(15-11-24)44(38,39)40)18-8-23(22-6-4-3-5-7-22)9-19-29-21(2)33-35(31(29)37)25-12-16-27(17-13-25)45(41,42)43;3*1-4-7(5-2)6-3/h3-19,32H,1-2H3,(H,38,39,40)(H,41,42,43);3*4-6H2,1-3H3/b18-8+,23-9-,29-19-;;;
InChIKeyMYAUCHIHPIGZSR-HVURARNKSA-N
MW950.28 g/mol
LogP8.46
Rot. Bonds17

About tris(N,N-diethylethanamine);4-[5-methyl-4-[(1E,3Z,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-phenylpenta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

tris(N,N-diethylethanamine);4-[5-methyl-4-[(1E,3Z,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-phenylpenta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (PubChem CID 90471186) has the molecular formula C49H71N7O8S2 and a molecular weight of 950.28 g/mol. Its IUPAC name is tris(N,N-diethylethanamine);4-[5-methyl-4-[(1E,3Z,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-phenylpenta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Nametris(N,N-diethylethanamine);4-[5-methyl-4-[(1E,3Z,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-phenylpenta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
PubChem CID90471186
Molecular FormulaC49H71N7O8S2
Molecular Weight950.28 g/mol
Exact Mass949.48
IUPAC Nametris(N,N-diethylethanamine);4-[5-methyl-4-[(1E,3Z,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-phenylpenta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
SMILESCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C(\C=C\c1c(C)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O)c1ccccc1.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC
InChIInChI=1S/C31H26N4O8S2.3C6H15N/c1-20-28(30(36)34(32-20)24-10-14-26(15-11-24)44(38,39)40)18-8-23(22-6-4-3-5-7-22)9-19-29-21(2)33-35(31(29)37)25-12-16-27(17-13-25)45(41,42)43;3*1-4-7(5-2)6-3/h3-19,32H,1-2H3,(H,38,39,40)(H,41,42,43);3*4-6H2,1-3H3/b18-8+,23-9-,29-19-;;;
InChIKeyMYAUCHIHPIGZSR-HVURARNKSA-N
XLogP8.46
TPSA188.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.28
LogP ≤ 58.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(N,N-diethylethanamine);4-[5-methyl-4-[(1E,3Z,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-phenylpenta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The IUPAC name of tris(N,N-diethylethanamine);4-[5-methyl-4-[(1E,3Z,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-phenylpenta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (CID 90471186) is tris(N,N-diethylethanamine);4-[5-methyl-4-[(1E,3Z,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-phenylpenta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.
What is the SMILES notation for tris(N,N-diethylethanamine);4-[5-methyl-4-[(1E,3Z,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-phenylpenta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The canonical SMILES for tris(N,N-diethylethanamine);4-[5-methyl-4-[(1E,3Z,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-phenylpenta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\C=C(\C=C\c1c(C)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O)c1ccccc1.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.
What is the InChIKey of tris(N,N-diethylethanamine);4-[5-methyl-4-[(1E,3Z,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-phenylpenta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The InChIKey is MYAUCHIHPIGZSR-HVURARNKSA-N. The full InChI is InChI=1S/C31H26N4O8S2.3C6H15N/c1-20-28(30(36)34(32-20)24-10-14-26(15-11-24)44(38,39)40)18-8-23(22-6-4-3-5-7-22)9-19-29-21(2)33-35(31(29)37)25-12-16-27(17-13-25)45(41,42)43;3*1-4-7(5-2)6-3/h3-19,32H,1-2H3,(H,38,39,40)(H,41,42,43);3*4-6H2,1-3H3/b18-8+,23-9-,29-19-;;;.
What are the key properties of tris(N,N-diethylethanamine);4-[5-methyl-4-[(1E,3Z,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-phenylpenta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
tris(N,N-diethylethanamine);4-[5-methyl-4-[(1E,3Z,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-phenylpenta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid has a molecular weight of 950.28 g/mol, XLogP of 8.46, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,N-diethylethanamine);4-[5-methyl-4-[(1E,3Z,5Z)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-phenylpenta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is sourced from PubChem (CID 90471186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).