triethyl-[2-[2-methyl-5-(4-methylphenyl)-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium

C30H50N2O2+2 — CID 59960006

IUPACtriethyl-[2-[2-methyl-5-(4-methylphenyl)-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium
SMILESCC[N+](CC)(CC)CCOc1cc(-c2ccc(C)cc2)c(OCC[N+](CC)(CC)CC)cc1C
InChIInChI=1S/C30H50N2O2/c1-9-31(10-2,11-3)19-21-33-29-24-28(27-17-15-25(7)16-18-27)30(23-26(29)8)34-22-20-32(12-4,13-5)14-6/h15-18,23-24H,9-14,19-22H2,1-8H3/q+2
InChIKeyOKSHLWJDJACGEZ-UHFFFAOYSA-N
MW470.74 g/mol
LogP6.48
Rot. Bonds15

About triethyl-[2-[2-methyl-5-(4-methylphenyl)-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium

triethyl-[2-[2-methyl-5-(4-methylphenyl)-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium (PubChem CID 59960006) has the molecular formula C30H50N2O2+2 and a molecular weight of 470.74 g/mol. Its IUPAC name is triethyl-[2-[2-methyl-5-(4-methylphenyl)-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium.

Molecular Properties

Compound Nametriethyl-[2-[2-methyl-5-(4-methylphenyl)-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium
PubChem CID59960006
Molecular FormulaC30H50N2O2+2
Molecular Weight470.74 g/mol
Exact Mass470.39
IUPAC Nametriethyl-[2-[2-methyl-5-(4-methylphenyl)-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium
SMILESCC[N+](CC)(CC)CCOc1cc(-c2ccc(C)cc2)c(OCC[N+](CC)(CC)CC)cc1C
InChIInChI=1S/C30H50N2O2/c1-9-31(10-2,11-3)19-21-33-29-24-28(27-17-15-25(7)16-18-27)30(23-26(29)8)34-22-20-32(12-4,13-5)14-6/h15-18,23-24H,9-14,19-22H2,1-8H3/q+2
InChIKeyOKSHLWJDJACGEZ-UHFFFAOYSA-N
XLogP6.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 56.48
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-[4-(2-aminoethoxy)-2-methyl-5-(4-methylphenyl)phenoxy]ethanamine
CID 59894063
[2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium
CID 20729269
2-[2-[2,5-dimethyl-N-[2-[2-[2-(triethylazaniumyl)ethoxy]ethoxy]ethyl]anilino]ethoxy]ethyl-triethylazanium;methane
CID 158816775
2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene
CID 158441043
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718
1-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium;2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(trimethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium;triethyl-[2-[2-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(triethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(triethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(triethylazaniumyl)ethoxy]phenyl]methyl]-2,5-bis[2-(triethylazaniumyl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium
CID 165080028
2-[4-[2,5-dihexoxy-4-(6-methyl-9-phenylcarbazol-3-yl)phenyl]phenyl]-5-[4-(2,5-dihexoxy-4-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 88854094
2-[2-ethyl-4-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethoxy]-5-methylphenoxy]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 153496927
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
1-ethoxy-2-methyl-4-(4-methylphenyl)benzene
CID 59737736
1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene
CID 90999937

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-[2-methyl-5-(4-methylphenyl)-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium?
The IUPAC name of triethyl-[2-[2-methyl-5-(4-methylphenyl)-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium (CID 59960006) is triethyl-[2-[2-methyl-5-(4-methylphenyl)-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium.
What is the SMILES notation for triethyl-[2-[2-methyl-5-(4-methylphenyl)-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium?
The canonical SMILES for triethyl-[2-[2-methyl-5-(4-methylphenyl)-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium is CC[N+](CC)(CC)CCOc1cc(-c2ccc(C)cc2)c(OCC[N+](CC)(CC)CC)cc1C.
What is the InChIKey of triethyl-[2-[2-methyl-5-(4-methylphenyl)-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium?
The InChIKey is OKSHLWJDJACGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N2O2/c1-9-31(10-2,11-3)19-21-33-29-24-28(27-17-15-25(7)16-18-27)30(23-26(29)8)34-22-20-32(12-4,13-5)14-6/h15-18,23-24H,9-14,19-22H2,1-8H3/q+2.
What are the key properties of triethyl-[2-[2-methyl-5-(4-methylphenyl)-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium?
triethyl-[2-[2-methyl-5-(4-methylphenyl)-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium has a molecular weight of 470.74 g/mol, XLogP of 6.48, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-[2-methyl-5-(4-methylphenyl)-4-[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl]azanium is sourced from PubChem (CID 59960006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).