bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid

C58H66N8O10S2 — CID 173344170

IUPACbis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid
SMILESCCN(CC)CC.CCN(CC)CC.O=S(=O)(O)C1(S(=O)(=O)O)CC(Nc2cc(Oc3ccccc3)nc(Oc3ccccc3)n2)=CC=C1C=Cc1ccc(Nc2cc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1
InChIInChI=1S/C46H36N6O10S2.2C6H15N/c53-63(54,55)46(64(56,57)58)31-35(48-41-30-43(60-37-15-7-2-8-16-37)52-45(50-41)62-39-19-11-4-12-20-39)28-25-33(46)24-21-32-22-26-34(27-23-32)47-40-29-42(59-36-13-5-1-6-14-36)51-44(49-40)61-38-17-9-3-10-18-38;2*1-4-7(5-2)6-3/h1-30H,31H2,(H,47,49,51)(H,48,50,52)(H,53,54,55)(H,56,57,58);2*4-6H2,1-3H3
InChIKeyZPRQZJGCFXNTOU-UHFFFAOYSA-N
MW1099.35 g/mol
LogP12.69
Rot. Bonds22

About bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid

bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid (PubChem CID 173344170) has the molecular formula C58H66N8O10S2 and a molecular weight of 1099.35 g/mol. Its IUPAC name is bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid.

Molecular Properties

Compound Namebis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid
PubChem CID173344170
Molecular FormulaC58H66N8O10S2
Molecular Weight1099.35 g/mol
Exact Mass1098.43
IUPAC Namebis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid
SMILESCCN(CC)CC.CCN(CC)CC.O=S(=O)(O)C1(S(=O)(=O)O)CC(Nc2cc(Oc3ccccc3)nc(Oc3ccccc3)n2)=CC=C1C=Cc1ccc(Nc2cc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1
InChIInChI=1S/C46H36N6O10S2.2C6H15N/c53-63(54,55)46(64(56,57)58)31-35(48-41-30-43(60-37-15-7-2-8-16-37)52-45(50-41)62-39-19-11-4-12-20-39)28-25-33(46)24-21-32-22-26-34(27-23-32)47-40-29-42(59-36-13-5-1-6-14-36)51-44(49-40)61-38-17-9-3-10-18-38;2*1-4-7(5-2)6-3/h1-30H,31H2,(H,47,49,51)(H,48,50,52)(H,53,54,55)(H,56,57,58);2*4-6H2,1-3H3
InChIKeyZPRQZJGCFXNTOU-UHFFFAOYSA-N
XLogP12.69
TPSA227.76 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.35
LogP ≤ 512.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic 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-[2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid?
The IUPAC name of bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid (CID 173344170) is bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid.
What is the SMILES notation for bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid?
The canonical SMILES for bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid is CCN(CC)CC.CCN(CC)CC.O=S(=O)(O)C1(S(=O)(=O)O)CC(Nc2cc(Oc3ccccc3)nc(Oc3ccccc3)n2)=CC=C1C=Cc1ccc(Nc2cc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1.
What is the InChIKey of bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid?
The InChIKey is ZPRQZJGCFXNTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N6O10S2.2C6H15N/c53-63(54,55)46(64(56,57)58)31-35(48-41-30-43(60-37-15-7-2-8-16-37)52-45(50-41)62-39-19-11-4-12-20-39)28-25-33(46)24-21-32-22-26-34(27-23-32)47-40-29-42(59-36-13-5-1-6-14-36)51-44(49-40)61-38-17-9-3-10-18-38;2*1-4-7(5-2)6-3/h1-30H,31H2,(H,47,49,51)(H,48,50,52)(H,53,54,55)(H,56,57,58);2*4-6H2,1-3H3.
What are the key properties of bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid?
bis(N,N-diethylethanamine);5-[(2,6-diphenoxypyrimidin-4-yl)amino]-2-[2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid has a molecular weight of 1099.35 g/mol, XLogP of 12.69, 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-[2-[4-[(2,6-diphenoxypyrimidin-4-yl)amino]phenyl]ethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid is sourced from PubChem (CID 173344170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).