2,2-dihydroxyethyl-dioctyl-tetradecylazanium iodide

C32H68INO2 — CID 175062896

IUPAC2,2-dihydroxyethyl-dioctyl-tetradecylazanium iodide
SMILESCCCCCCCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CC(O)O.[I-]
InChIInChI=1S/C32H68NO2.HI/c1-4-7-10-13-16-17-18-19-20-21-24-27-30-33(31-32(34)35,28-25-22-14-11-8-5-2)29-26-23-15-12-9-6-3;/h32,34-35H,4-31H2,1-3H3;1H/q+1;/p-1
InChIKeySBWAHWUYYGNLFH-UHFFFAOYSA-M
MW625.81 g/mol
LogP6.54
Rot. Bonds29

About 2,2-dihydroxyethyl-dioctyl-tetradecylazanium iodide

2,2-dihydroxyethyl-dioctyl-tetradecylazanium iodide (PubChem CID 175062896) has the molecular formula C32H68INO2 and a molecular weight of 625.81 g/mol. Its IUPAC name is 2,2-dihydroxyethyl-dioctyl-tetradecylazanium iodide.

Molecular Properties

Compound Name2,2-dihydroxyethyl-dioctyl-tetradecylazanium iodide
PubChem CID175062896
Molecular FormulaC32H68INO2
Molecular Weight625.81 g/mol
Exact Mass625.43
IUPAC Name2,2-dihydroxyethyl-dioctyl-tetradecylazanium iodide
SMILESCCCCCCCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CC(O)O.[I-]
InChIInChI=1S/C32H68NO2.HI/c1-4-7-10-13-16-17-18-19-20-21-24-27-30-33(31-32(34)35,28-25-22-14-11-8-5-2)29-26-23-15-12-9-6-3;/h32,34-35H,4-31H2,1-3H3;1H/q+1;/p-1
InChIKeySBWAHWUYYGNLFH-UHFFFAOYSA-M
XLogP6.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trioctyl(tetradecyl)azanium iodide
CID 87778484
triheptyl(nonyl)azanium iodide
CID 87778959
di(nonyl)-dipentylazanium iodide
CID 87777668
diheptyl-di(tetradecyl)azanium iodide
CID 87778887
butyl-heptyl-hexyl-pentylazanium iodide
CID 71382087
hexadecyl(trihexyl)azanium
CID 19021069
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
octyl-tri(pentadecyl)azanium
CID 87809127

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxyethyl-dioctyl-tetradecylazanium iodide?
The IUPAC name of 2,2-dihydroxyethyl-dioctyl-tetradecylazanium iodide (CID 175062896) is 2,2-dihydroxyethyl-dioctyl-tetradecylazanium iodide.
What is the SMILES notation for 2,2-dihydroxyethyl-dioctyl-tetradecylazanium iodide?
The canonical SMILES for 2,2-dihydroxyethyl-dioctyl-tetradecylazanium iodide is CCCCCCCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CC(O)O.[I-].
What is the InChIKey of 2,2-dihydroxyethyl-dioctyl-tetradecylazanium iodide?
The InChIKey is SBWAHWUYYGNLFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H68NO2.HI/c1-4-7-10-13-16-17-18-19-20-21-24-27-30-33(31-32(34)35,28-25-22-14-11-8-5-2)29-26-23-15-12-9-6-3;/h32,34-35H,4-31H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2,2-dihydroxyethyl-dioctyl-tetradecylazanium iodide?
2,2-dihydroxyethyl-dioctyl-tetradecylazanium iodide has a molecular weight of 625.81 g/mol, XLogP of 6.54, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyethyl-dioctyl-tetradecylazanium iodide is sourced from PubChem (CID 175062896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).