1-(diethylamino)ethyl-trioctylazanium

C30H65N2+ — CID 174309337

IUPAC1-(diethylamino)ethyl-trioctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C(C)N(CC)CC
InChIInChI=1S/C30H65N2/c1-7-12-15-18-21-24-27-32(30(6)31(10-4)11-5,28-25-22-19-16-13-8-2)29-26-23-20-17-14-9-3/h30H,7-29H2,1-6H3/q+1
InChIKeyPENIQOHUNYQVPC-UHFFFAOYSA-N
MW453.86 g/mol
LogP9.57
Rot. Bonds25

About 1-(diethylamino)ethyl-trioctylazanium

1-(diethylamino)ethyl-trioctylazanium (PubChem CID 174309337) has the molecular formula C30H65N2+ and a molecular weight of 453.86 g/mol. Its IUPAC name is 1-(diethylamino)ethyl-trioctylazanium.

Molecular Properties

Compound Name1-(diethylamino)ethyl-trioctylazanium
PubChem CID174309337
Molecular FormulaC30H65N2+
Molecular Weight453.86 g/mol
Exact Mass453.51
IUPAC Name1-(diethylamino)ethyl-trioctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C(C)N(CC)CC
InChIInChI=1S/C30H65N2/c1-7-12-15-18-21-24-27-32(30(6)31(10-4)11-5,28-25-22-19-16-13-8-2)29-26-23-20-17-14-9-3/h30H,7-29H2,1-6H3/q+1
InChIKeyPENIQOHUNYQVPC-UHFFFAOYSA-N
XLogP9.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.86
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(diethylamino)propyl-dodecyl-dimethylazanium bromide
CID 19844984
diethyl-hexyl-(1-hydroxyethyl)azanium chloride
CID 174515808
1-(dimethylamino)ethyl-dimethyl-octylazanium
CID 19845025
hexadecyl-bis(2-hydroxyethyl)-propan-2-ylazanium iodide
CID 87090557
1-carboxyethyl(trihexyl)azanium
CID 139977305
heptadecyl-tri(tetradecyl)azanium
CID 87809413
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
CID 11297032
tetradecyl-tri(undecyl)azanium
CID 87808796
trihexyl(nonyl)azanium
CID 87777679
dodecyl(triheptyl)azanium
CID 12049151
pentyl-tri(tridecyl)azanium
CID 87897500
tri(heptadecyl)-octylazanium
CID 87809516

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)ethyl-trioctylazanium?
The IUPAC name of 1-(diethylamino)ethyl-trioctylazanium (CID 174309337) is 1-(diethylamino)ethyl-trioctylazanium.
What is the SMILES notation for 1-(diethylamino)ethyl-trioctylazanium?
The canonical SMILES for 1-(diethylamino)ethyl-trioctylazanium is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C(C)N(CC)CC.
What is the InChIKey of 1-(diethylamino)ethyl-trioctylazanium?
The InChIKey is PENIQOHUNYQVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H65N2/c1-7-12-15-18-21-24-27-32(30(6)31(10-4)11-5,28-25-22-19-16-13-8-2)29-26-23-20-17-14-9-3/h30H,7-29H2,1-6H3/q+1.
What are the key properties of 1-(diethylamino)ethyl-trioctylazanium?
1-(diethylamino)ethyl-trioctylazanium has a molecular weight of 453.86 g/mol, XLogP of 9.57, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)ethyl-trioctylazanium is sourced from PubChem (CID 174309337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).