bis[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbutyl]phenyl] sulfate

C50H56N2O6S — CID 172991453

IUPACbis[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbutyl]phenyl] sulfate
SMILESCCC(c1ccccc1)C(c1ccc(OCCNC)cc1)c1ccc(OS(=O)(=O)Oc2ccc(C(c3ccc(OCCNC)cc3)C(CC)c3ccccc3)cc2)cc1
InChIInChI=1S/C50H56N2O6S/c1-5-47(37-13-9-7-10-14-37)49(39-17-25-43(26-18-39)55-35-33-51-3)41-21-29-45(30-22-41)57-59(53,54)58-46-31-23-42(24-32-46)50(48(6-2)38-15-11-8-12-16-38)40-19-27-44(28-20-40)56-36-34-52-4/h7-32,47-52H,5-6,33-36H2,1-4H3
InChIKeySWHGQFMRVMCPSJ-UHFFFAOYSA-N
MW813.07 g/mol
LogP10.24
Rot. Bonds22

About bis[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbutyl]phenyl] sulfate

bis[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbutyl]phenyl] sulfate (PubChem CID 172991453) has the molecular formula C50H56N2O6S and a molecular weight of 813.07 g/mol. Its IUPAC name is bis[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbutyl]phenyl] sulfate.

Molecular Properties

Compound Namebis[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbutyl]phenyl] sulfate
PubChem CID172991453
Molecular FormulaC50H56N2O6S
Molecular Weight813.07 g/mol
Exact Mass812.39
IUPAC Namebis[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbutyl]phenyl] sulfate
SMILESCCC(c1ccccc1)C(c1ccc(OCCNC)cc1)c1ccc(OS(=O)(=O)Oc2ccc(C(c3ccc(OCCNC)cc3)C(CC)c3ccccc3)cc2)cc1
InChIInChI=1S/C50H56N2O6S/c1-5-47(37-13-9-7-10-14-37)49(39-17-25-43(26-18-39)55-35-33-51-3)41-21-29-45(30-22-41)57-59(53,54)58-46-31-23-42(24-32-46)50(48(6-2)38-15-11-8-12-16-38)40-19-27-44(28-20-40)56-36-34-52-4/h7-32,47-52H,5-6,33-36H2,1-4H3
InChIKeySWHGQFMRVMCPSJ-UHFFFAOYSA-N
XLogP10.24
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.07
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1,1-diphenylbutan-2-yl]benzene
CID 101326862
1-chloro-4-[1-(4-ethoxyphenyl)-2-phenylbutyl]benzene
CID 18518445
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine
CID 70013344
4-[1-[4-[2-(methylamino)ethoxy]phenyl]-3-phenylpentyl]phenol
CID 138710634
N-methyl-3-phenoxypropan-1-amine
CID 22067856
2-[4-(2-chloro-1,2-diphenylethyl)phenoxy]-N-ethylethanamine
CID 134546018
3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbutyl]phenol
CID 123134411
4-[2-(methylamino)ethoxy]-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053680
N-methyl-4-[2-(methylamino)ethoxy]benzamide
CID 19915722
N-methyl-2-(4-propylsulfonylphenoxy)ethanamine
CID 55065350
1-[phenyl-(4-propoxyphenyl)methyl]-4-propoxybenzene
CID 91374788

Frequently Asked Questions

What is the IUPAC name of bis[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbutyl]phenyl] sulfate?
The IUPAC name of bis[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbutyl]phenyl] sulfate (CID 172991453) is bis[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbutyl]phenyl] sulfate.
What is the SMILES notation for bis[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbutyl]phenyl] sulfate?
The canonical SMILES for bis[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbutyl]phenyl] sulfate is CCC(c1ccccc1)C(c1ccc(OCCNC)cc1)c1ccc(OS(=O)(=O)Oc2ccc(C(c3ccc(OCCNC)cc3)C(CC)c3ccccc3)cc2)cc1.
What is the InChIKey of bis[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbutyl]phenyl] sulfate?
The InChIKey is SWHGQFMRVMCPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N2O6S/c1-5-47(37-13-9-7-10-14-37)49(39-17-25-43(26-18-39)55-35-33-51-3)41-21-29-45(30-22-41)57-59(53,54)58-46-31-23-42(24-32-46)50(48(6-2)38-15-11-8-12-16-38)40-19-27-44(28-20-40)56-36-34-52-4/h7-32,47-52H,5-6,33-36H2,1-4H3.
What are the key properties of bis[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbutyl]phenyl] sulfate?
bis[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbutyl]phenyl] sulfate has a molecular weight of 813.07 g/mol, XLogP of 10.24, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbutyl]phenyl] sulfate is sourced from PubChem (CID 172991453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).