bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[(E)-2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C58H64N8O10S2 — CID 173357951

IUPACbis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[(E)-2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCCN(CC)CC.CCN(CC)CC.O=S(=O)(O)c1cc(Nc2cc(Oc3ccccc3)nc(Oc3ccccc3)n2)ccc1/C=C/c1ccc(Nc2cc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1S(=O)(=O)O
InChIInChI=1S/C46H34N6O10S2.2C6H15N/c53-63(54,55)39-27-33(47-41-29-43(59-35-13-5-1-6-14-35)51-45(49-41)61-37-17-9-3-10-18-37)25-23-31(39)21-22-32-24-26-34(28-40(32)64(56,57)58)48-42-30-44(60-36-15-7-2-8-16-36)52-46(50-42)62-38-19-11-4-12-20-38;2*1-4-7(5-2)6-3/h1-30H,(H,47,49,51)(H,48,50,52)(H,53,54,55)(H,56,57,58);2*4-6H2,1-3H3/b22-21+;;
InChIKeyJESQTJZZSWWANO-ZPZFBZIMSA-N
MW1097.33 g/mol
LogP13.28
Rot. Bonds22

About bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[(E)-2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[(E)-2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 173357951) has the molecular formula C58H64N8O10S2 and a molecular weight of 1097.33 g/mol. Its IUPAC name is bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[(E)-2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Namebis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[(E)-2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID173357951
Molecular FormulaC58H64N8O10S2
Molecular Weight1097.33 g/mol
Exact Mass1096.42
IUPAC Namebis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[(E)-2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCCN(CC)CC.CCN(CC)CC.O=S(=O)(O)c1cc(Nc2cc(Oc3ccccc3)nc(Oc3ccccc3)n2)ccc1/C=C/c1ccc(Nc2cc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1S(=O)(=O)O
InChIInChI=1S/C46H34N6O10S2.2C6H15N/c53-63(54,55)39-27-33(47-41-29-43(59-35-13-5-1-6-14-35)51-45(49-41)61-37-17-9-3-10-18-37)25-23-31(39)21-22-32-24-26-34(28-40(32)64(56,57)58)48-42-30-44(60-36-15-7-2-8-16-36)52-46(50-42)62-38-19-11-4-12-20-38;2*1-4-7(5-2)6-3/h1-30H,(H,47,49,51)(H,48,50,52)(H,53,54,55)(H,56,57,58);2*4-6H2,1-3H3/b22-21+;;
InChIKeyJESQTJZZSWWANO-ZPZFBZIMSA-N
XLogP13.28
TPSA227.76 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.33
LogP ≤ 513.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[(E)-2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[(E)-2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[(E)-2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 173357951) is bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[(E)-2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[(E)-2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[(E)-2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is CCN(CC)CC.CCN(CC)CC.O=S(=O)(O)c1cc(Nc2cc(Oc3ccccc3)nc(Oc3ccccc3)n2)ccc1/C=C/c1ccc(Nc2cc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1S(=O)(=O)O.
What is the InChIKey of bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[(E)-2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is JESQTJZZSWWANO-ZPZFBZIMSA-N. The full InChI is InChI=1S/C46H34N6O10S2.2C6H15N/c53-63(54,55)39-27-33(47-41-29-43(59-35-13-5-1-6-14-35)51-45(49-41)61-37-17-9-3-10-18-37)25-23-31(39)21-22-32-24-26-34(28-40(32)64(56,57)58)48-42-30-44(60-36-15-7-2-8-16-36)52-46(50-42)62-38-19-11-4-12-20-38;2*1-4-7(5-2)6-3/h1-30H,(H,47,49,51)(H,48,50,52)(H,53,54,55)(H,56,57,58);2*4-6H2,1-3H3/b22-21+;;.
What are the key properties of bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[(E)-2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[(E)-2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1097.33 g/mol, XLogP of 13.28, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[(E)-2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 173357951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).