butyl-bis(1-hydroxyethyl)-methylazanium

C9H22NO2+ — CID 57026035

IUPACbutyl-bis(1-hydroxyethyl)-methylazanium
SMILESCCCC[N+](C)(C(C)O)C(C)O
InChIInChI=1S/C9H22NO2/c1-5-6-7-10(4,8(2)11)9(3)12/h8-9,11-12H,5-7H2,1-4H3/q+1
InChIKeyZIZRTODCGXZMAG-UHFFFAOYSA-N
MW176.28 g/mol
LogP0.91
Rot. Bonds5

About butyl-bis(1-hydroxyethyl)-methylazanium

butyl-bis(1-hydroxyethyl)-methylazanium (PubChem CID 57026035) has the molecular formula C9H22NO2+ and a molecular weight of 176.28 g/mol. Its IUPAC name is butyl-bis(1-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Namebutyl-bis(1-hydroxyethyl)-methylazanium
PubChem CID57026035
Molecular FormulaC9H22NO2+
Molecular Weight176.28 g/mol
Exact Mass176.16
IUPAC Namebutyl-bis(1-hydroxyethyl)-methylazanium
SMILESCCCC[N+](C)(C(C)O)C(C)O
InChIInChI=1S/C9H22NO2/c1-5-6-7-10(4,8(2)11)9(3)12/h8-9,11-12H,5-7H2,1-4H3/q+1
InChIKeyZIZRTODCGXZMAG-UHFFFAOYSA-N
XLogP0.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

dodecyl-bis(1-hydroxyethyl)-methylazanium chloride
CID 87670924
dibutyl-bis(1-hydroxyethyl)azanium bromide
CID 87468269
1-hydroxyethyl-dimethyl-octylazanium chloride
CID 18625157
1-hydroxyethyl-methyl-octadecyl-octylazanium bromide
CID 175221390
butan-2-ol;pentane
CID 87560104
tris(1-hydroxyethyl)-octadecylazanium bromide
CID 18003854
dodecyl-bis(1-hydroxyethyl)-octylazanium
CID 88660791
dibutyl-bis(3-hydroxybutyl)azanium
CID 22005942
di(docosyl)-bis(1-hydroxyethyl)azanium
CID 87433425
dihexadecyl-bis(1-hydroxyethyl)azanium
CID 87125625
butyl(trimethyl)azanium;methanol
CID 159541051
pentane;propane-1,2-diol
CID 88731847

Frequently Asked Questions

What is the IUPAC name of butyl-bis(1-hydroxyethyl)-methylazanium?
The IUPAC name of butyl-bis(1-hydroxyethyl)-methylazanium (CID 57026035) is butyl-bis(1-hydroxyethyl)-methylazanium.
What is the SMILES notation for butyl-bis(1-hydroxyethyl)-methylazanium?
The canonical SMILES for butyl-bis(1-hydroxyethyl)-methylazanium is CCCC[N+](C)(C(C)O)C(C)O.
What is the InChIKey of butyl-bis(1-hydroxyethyl)-methylazanium?
The InChIKey is ZIZRTODCGXZMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22NO2/c1-5-6-7-10(4,8(2)11)9(3)12/h8-9,11-12H,5-7H2,1-4H3/q+1.
What are the key properties of butyl-bis(1-hydroxyethyl)-methylazanium?
butyl-bis(1-hydroxyethyl)-methylazanium has a molecular weight of 176.28 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-bis(1-hydroxyethyl)-methylazanium is sourced from PubChem (CID 57026035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).