bis(2-hydroxyethyl)-(12-methyltridecyl)-propylazanium

C21H46NO2+ — CID 175917959

IUPACbis(2-hydroxyethyl)-(12-methyltridecyl)-propylazanium
SMILESCCC[N+](CCO)(CCO)CCCCCCCCCCCC(C)C
InChIInChI=1S/C21H46NO2/c1-4-15-22(17-19-23,18-20-24)16-13-11-9-7-5-6-8-10-12-14-21(2)3/h21,23-24H,4-20H2,1-3H3/q+1
InChIKeyGTMNNHOJCLRJFN-UHFFFAOYSA-N
MW344.60 g/mol
LogP4.75
Rot. Bonds18

About bis(2-hydroxyethyl)-(12-methyltridecyl)-propylazanium

bis(2-hydroxyethyl)-(12-methyltridecyl)-propylazanium (PubChem CID 175917959) has the molecular formula C21H46NO2+ and a molecular weight of 344.60 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-(12-methyltridecyl)-propylazanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-(12-methyltridecyl)-propylazanium
PubChem CID175917959
Molecular FormulaC21H46NO2+
Molecular Weight344.60 g/mol
Exact Mass344.35
IUPAC Namebis(2-hydroxyethyl)-(12-methyltridecyl)-propylazanium
SMILESCCC[N+](CCO)(CCO)CCCCCCCCCCCC(C)C
InChIInChI=1S/C21H46NO2/c1-4-15-22(17-19-23,18-20-24)16-13-11-9-7-5-6-8-10-12-14-21(2)3/h21,23-24H,4-20H2,1-3H3/q+1
InChIKeyGTMNNHOJCLRJFN-UHFFFAOYSA-N
XLogP4.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.60
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tris-decyl(4-methylpentyl)azanium
CID 156729698
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556
hexyl-(2-hydroxyethyl)-dipentylazanium iodide
CID 139955217
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 chloride
CID 19925946
tridodecyl(2-hydroxyethyl)azanium bromide
CID 19925944
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
trihexyl(2-hydroxyethyl)azanium iodide
CID 89439534

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-(12-methyltridecyl)-propylazanium?
The IUPAC name of bis(2-hydroxyethyl)-(12-methyltridecyl)-propylazanium (CID 175917959) is bis(2-hydroxyethyl)-(12-methyltridecyl)-propylazanium.
What is the SMILES notation for bis(2-hydroxyethyl)-(12-methyltridecyl)-propylazanium?
The canonical SMILES for bis(2-hydroxyethyl)-(12-methyltridecyl)-propylazanium is CCC[N+](CCO)(CCO)CCCCCCCCCCCC(C)C.
What is the InChIKey of bis(2-hydroxyethyl)-(12-methyltridecyl)-propylazanium?
The InChIKey is GTMNNHOJCLRJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46NO2/c1-4-15-22(17-19-23,18-20-24)16-13-11-9-7-5-6-8-10-12-14-21(2)3/h21,23-24H,4-20H2,1-3H3/q+1.
What are the key properties of bis(2-hydroxyethyl)-(12-methyltridecyl)-propylazanium?
bis(2-hydroxyethyl)-(12-methyltridecyl)-propylazanium has a molecular weight of 344.60 g/mol, XLogP of 4.75, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-(12-methyltridecyl)-propylazanium is sourced from PubChem (CID 175917959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).