triethyl-[3-[4-[4-[3-(triethylazaniumyl)propyl]phenyl]phenyl]propyl]azanium

C30H50N2+2 — CID 19907432

IUPACtriethyl-[3-[4-[4-[3-(triethylazaniumyl)propyl]phenyl]phenyl]propyl]azanium
SMILESCC[N+](CC)(CC)CCCc1ccc(-c2ccc(CCC[N+](CC)(CC)CC)cc2)cc1
InChIInChI=1S/C30H50N2/c1-7-31(8-2,9-3)25-13-15-27-17-21-29(22-18-27)30-23-19-28(20-24-30)16-14-26-32(10-4,11-5)12-6/h17-24H,7-16,25-26H2,1-6H3/q+2
InChIKeyFMRPROJTUTUFBV-UHFFFAOYSA-N
MW438.74 g/mol
LogP6.97
Rot. Bonds15

About triethyl-[3-[4-[4-[3-(triethylazaniumyl)propyl]phenyl]phenyl]propyl]azanium

triethyl-[3-[4-[4-[3-(triethylazaniumyl)propyl]phenyl]phenyl]propyl]azanium (PubChem CID 19907432) has the molecular formula C30H50N2+2 and a molecular weight of 438.74 g/mol. Its IUPAC name is triethyl-[3-[4-[4-[3-(triethylazaniumyl)propyl]phenyl]phenyl]propyl]azanium.

Molecular Properties

Compound Nametriethyl-[3-[4-[4-[3-(triethylazaniumyl)propyl]phenyl]phenyl]propyl]azanium
PubChem CID19907432
Molecular FormulaC30H50N2+2
Molecular Weight438.74 g/mol
Exact Mass438.40
IUPAC Nametriethyl-[3-[4-[4-[3-(triethylazaniumyl)propyl]phenyl]phenyl]propyl]azanium
SMILESCC[N+](CC)(CC)CCCc1ccc(-c2ccc(CCC[N+](CC)(CC)CC)cc2)cc1
InChIInChI=1S/C30H50N2/c1-7-31(8-2,9-3)25-13-15-27-17-21-29(22-18-27)30-23-19-28(20-24-30)16-14-26-32(10-4,11-5)12-6/h17-24H,7-16,25-26H2,1-6H3/q+2
InChIKeyFMRPROJTUTUFBV-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

triethyl(3-phenylpropyl)azanium
CID 54135056
triethyl-[6-[4-[6-(triethylazaniumyl)hexyl]phenyl]hexyl]azanium dichloride
CID 19907413
3-(4-chlorophenyl)propyl-diethyl-heptylazanium bromide
CID 12951769
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
diethyl-hexyl-(3-phenylpropyl)azanium bromide
CID 12951746
diethyl-heptyl-[4-(4-hydroxyphenyl)butyl]azanium
CID 12951761
diethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene
CID 176697815
1-butyl-4-(4-ethylphenyl)benzene;ethane
CID 145367281
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985
trihexyl(3-phenylpropyl)azanium hydroxide
CID 175394701
1-butyl-4-(4-chlorophenyl)benzene
CID 71329795
1-butyl-4-phenylbenzene;ethane
CID 143743409

Frequently Asked Questions

What is the IUPAC name of triethyl-[3-[4-[4-[3-(triethylazaniumyl)propyl]phenyl]phenyl]propyl]azanium?
The IUPAC name of triethyl-[3-[4-[4-[3-(triethylazaniumyl)propyl]phenyl]phenyl]propyl]azanium (CID 19907432) is triethyl-[3-[4-[4-[3-(triethylazaniumyl)propyl]phenyl]phenyl]propyl]azanium.
What is the SMILES notation for triethyl-[3-[4-[4-[3-(triethylazaniumyl)propyl]phenyl]phenyl]propyl]azanium?
The canonical SMILES for triethyl-[3-[4-[4-[3-(triethylazaniumyl)propyl]phenyl]phenyl]propyl]azanium is CC[N+](CC)(CC)CCCc1ccc(-c2ccc(CCC[N+](CC)(CC)CC)cc2)cc1.
What is the InChIKey of triethyl-[3-[4-[4-[3-(triethylazaniumyl)propyl]phenyl]phenyl]propyl]azanium?
The InChIKey is FMRPROJTUTUFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N2/c1-7-31(8-2,9-3)25-13-15-27-17-21-29(22-18-27)30-23-19-28(20-24-30)16-14-26-32(10-4,11-5)12-6/h17-24H,7-16,25-26H2,1-6H3/q+2.
What are the key properties of triethyl-[3-[4-[4-[3-(triethylazaniumyl)propyl]phenyl]phenyl]propyl]azanium?
triethyl-[3-[4-[4-[3-(triethylazaniumyl)propyl]phenyl]phenyl]propyl]azanium has a molecular weight of 438.74 g/mol, XLogP of 6.97, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[3-[4-[4-[3-(triethylazaniumyl)propyl]phenyl]phenyl]propyl]azanium is sourced from PubChem (CID 19907432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).