2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium

C40H54N2O2+2 — CID 4117707

IUPAC2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium
SMILESCC[N+](CC)(CCOc1ccccc1Cc1ccccc1)CC[N+](CC)(CC)CCOc1ccccc1Cc1ccccc1
InChIInChI=1S/C40H54N2O2/c1-5-41(6-2,29-31-43-39-25-17-15-23-37(39)33-35-19-11-9-12-20-35)27-28-42(7-3,8-4)30-32-44-40-26-18-16-24-38(40)34-36-21-13-10-14-22-36/h9-26H,5-8,27-34H2,1-4H3/q+2
InChIKeySTRCMBUIAHAQCM-UHFFFAOYSA-N
MW594.88 g/mol
LogP8.04
Rot. Bonds19

About 2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium

2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium (PubChem CID 4117707) has the molecular formula C40H54N2O2+2 and a molecular weight of 594.88 g/mol. Its IUPAC name is 2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium.

Molecular Properties

Compound Name2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium
PubChem CID4117707
Molecular FormulaC40H54N2O2+2
Molecular Weight594.88 g/mol
Exact Mass594.42
IUPAC Name2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium
SMILESCC[N+](CC)(CCOc1ccccc1Cc1ccccc1)CC[N+](CC)(CC)CCOc1ccccc1Cc1ccccc1
InChIInChI=1S/C40H54N2O2/c1-5-41(6-2,29-31-43-39-25-17-15-23-37(39)33-35-19-11-9-12-20-35)27-28-42(7-3,8-4)30-32-44-40-26-18-16-24-38(40)34-36-21-13-10-14-22-36/h9-26H,5-8,27-34H2,1-4H3/q+2
InChIKeySTRCMBUIAHAQCM-UHFFFAOYSA-N
XLogP8.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.88
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-benzylphenoxy)-N-methylethanamine
CID 12660328
2-[2-[(4-chlorophenyl)methyl]phenoxy]ethyl-diethyl-methylazanium iodide
CID 18528173
1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium
CID 23781
5-(2-benzylphenoxy)-N-methylpentan-1-amine
CID 12660345
N-[2-(2-benzylphenoxy)ethyl]propan-2-amine
CID 62598105
1-(2-benzylphenoxy)propan-2-yl-diethyl-methylazanium iodide
CID 23780
1-[2-(2-benzylphenoxy)ethyl]-4-ethylpiperazine
CID 2960969
N'-[2-(2-benzylphenoxy)ethyl]-N-[2-(dimethylamino)ethyl]ethane-1,2-diamine
CID 69276301
triethyl-[2-[2-[(E)-2-phenylethenyl]phenoxy]ethyl]azanium iodide
CID 20838079
2-(2-benzylphenoxy)-N-methylacetamide
CID 7661700
methyl 2-(2-benzylphenoxy)acetate
CID 43237517
1-[3-(2-benzylphenoxy)propyl]-4-ethylpiperazine;oxalic acid
CID 2961060

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium?
The IUPAC name of 2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium (CID 4117707) is 2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium.
What is the SMILES notation for 2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium?
The canonical SMILES for 2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium is CC[N+](CC)(CCOc1ccccc1Cc1ccccc1)CC[N+](CC)(CC)CCOc1ccccc1Cc1ccccc1.
What is the InChIKey of 2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium?
The InChIKey is STRCMBUIAHAQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N2O2/c1-5-41(6-2,29-31-43-39-25-17-15-23-37(39)33-35-19-11-9-12-20-35)27-28-42(7-3,8-4)30-32-44-40-26-18-16-24-38(40)34-36-21-13-10-14-22-36/h9-26H,5-8,27-34H2,1-4H3/q+2.
What are the key properties of 2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium?
2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium has a molecular weight of 594.88 g/mol, XLogP of 8.04, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylphenoxy)ethyl-[2-[2-(2-benzylphenoxy)ethyl-diethylazaniumyl]ethyl]-diethylazanium is sourced from PubChem (CID 4117707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).