hexadecyl-bis(2-hydroxyethyl)-propan-2-ylazanium iodide

C23H50INO2 — CID 87090557

IUPAChexadecyl-bis(2-hydroxyethyl)-propan-2-ylazanium iodide
SMILESCCCCCCCCCCCCCCCC[N+](CCO)(CCO)C(C)C.[I-]
InChIInChI=1S/C23H50NO2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(19-21-25,20-22-26)23(2)3;/h23,25-26H,4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyWKRGZRRAVBFYTJ-UHFFFAOYSA-M
MW499.56 g/mol
LogP2.68
Rot. Bonds20

About hexadecyl-bis(2-hydroxyethyl)-propan-2-ylazanium iodide

hexadecyl-bis(2-hydroxyethyl)-propan-2-ylazanium iodide (PubChem CID 87090557) has the molecular formula C23H50INO2 and a molecular weight of 499.56 g/mol. Its IUPAC name is hexadecyl-bis(2-hydroxyethyl)-propan-2-ylazanium iodide.

Molecular Properties

Compound Namehexadecyl-bis(2-hydroxyethyl)-propan-2-ylazanium iodide
PubChem CID87090557
Molecular FormulaC23H50INO2
Molecular Weight499.56 g/mol
Exact Mass499.29
IUPAC Namehexadecyl-bis(2-hydroxyethyl)-propan-2-ylazanium iodide
SMILESCCCCCCCCCCCCCCCC[N+](CCO)(CCO)C(C)C.[I-]
InChIInChI=1S/C23H50NO2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(19-21-25,20-22-26)23(2)3;/h23,25-26H,4-22H2,1-3H3;1H/q+1;/p-1
InChIKeyWKRGZRRAVBFYTJ-UHFFFAOYSA-M
XLogP2.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trihexyl(2-hydroxyethyl)azanium iodide
CID 89439534
hexyl-(2-hydroxyethyl)-dipentylazanium iodide
CID 139955217
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556
tris(2-hydroxyethyl)-nonylazanium bromide
CID 175684736
2-hydroxyethyl(trioctyl)azanium chloride
CID 19925949
decyl-tris(2-hydroxyethyl)azanium chloride
CID 14854094
tridodecyl(2-hydroxyethyl)azanium bromide
CID 19925944
tridodecyl(2-hydroxyethyl)azanium chloride
CID 19925946
trihexyl(4-hydroxybutyl)azanium iodide
CID 139954035
dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide
CID 175685284
dibutyl-hexyl-(2-hydroxyethyl)azanium
CID 139954818
didecyl-bis(2-hydroxyethyl)azanium hydroxide
CID 118483057

Frequently Asked Questions

What is the IUPAC name of hexadecyl-bis(2-hydroxyethyl)-propan-2-ylazanium iodide?
The IUPAC name of hexadecyl-bis(2-hydroxyethyl)-propan-2-ylazanium iodide (CID 87090557) is hexadecyl-bis(2-hydroxyethyl)-propan-2-ylazanium iodide.
What is the SMILES notation for hexadecyl-bis(2-hydroxyethyl)-propan-2-ylazanium iodide?
The canonical SMILES for hexadecyl-bis(2-hydroxyethyl)-propan-2-ylazanium iodide is CCCCCCCCCCCCCCCC[N+](CCO)(CCO)C(C)C.[I-].
What is the InChIKey of hexadecyl-bis(2-hydroxyethyl)-propan-2-ylazanium iodide?
The InChIKey is WKRGZRRAVBFYTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H50NO2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(19-21-25,20-22-26)23(2)3;/h23,25-26H,4-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of hexadecyl-bis(2-hydroxyethyl)-propan-2-ylazanium iodide?
hexadecyl-bis(2-hydroxyethyl)-propan-2-ylazanium iodide has a molecular weight of 499.56 g/mol, XLogP of 2.68, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-bis(2-hydroxyethyl)-propan-2-ylazanium iodide is sourced from PubChem (CID 87090557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).