1-hydroxyethyl-dimethyl-octylazanium chloride

C12H28ClNO — CID 18625157

IUPAC1-hydroxyethyl-dimethyl-octylazanium chloride
SMILESCCCCCCCC[N+](C)(C)C(C)O.[Cl-]
InChIInChI=1S/C12H28NO.ClH/c1-5-6-7-8-9-10-11-13(3,4)12(2)14;/h12,14H,5-11H2,1-4H3;1H/q+1;/p-1
InChIKeyKRLNIBBHBKXLCB-UHFFFAOYSA-M
MW237.81 g/mol
LogP-0.23
Rot. Bonds8

About 1-hydroxyethyl-dimethyl-octylazanium chloride

1-hydroxyethyl-dimethyl-octylazanium chloride (PubChem CID 18625157) has the molecular formula C12H28ClNO and a molecular weight of 237.81 g/mol. Its IUPAC name is 1-hydroxyethyl-dimethyl-octylazanium chloride.

Molecular Properties

Compound Name1-hydroxyethyl-dimethyl-octylazanium chloride
PubChem CID18625157
Molecular FormulaC12H28ClNO
Molecular Weight237.81 g/mol
Exact Mass237.19
IUPAC Name1-hydroxyethyl-dimethyl-octylazanium chloride
SMILESCCCCCCCC[N+](C)(C)C(C)O.[Cl-]
InChIInChI=1S/C12H28NO.ClH/c1-5-6-7-8-9-10-11-13(3,4)12(2)14;/h12,14H,5-11H2,1-4H3;1H/q+1;/p-1
InChIKeyKRLNIBBHBKXLCB-UHFFFAOYSA-M
XLogP-0.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.81
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
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

dodecyl-bis(1-hydroxyethyl)-methylazanium chloride
CID 87670924
dimethyl-octyl-propan-2-ylazanium chloride
CID 162517722
1,2-dihydroxypropyl-dodecyl-dimethylazanium
CID 170558264
1-hydroxyethyl-methyl-octadecyl-octylazanium bromide
CID 175221390
di(docosyl)-bis(1-hydroxyethyl)azanium
CID 87433425
tris(1-hydroxyethyl)-octadecylazanium bromide
CID 18003854
dodecyl-bis(1-hydroxyethyl)-octylazanium
CID 88660791
dihexadecyl-bis(1-hydroxyethyl)azanium
CID 87125625
diethyl-hexyl-(1-hydroxyethyl)azanium chloride
CID 174515808
hexadecan-2-yl-hexadecyl-dimethylazanium chloride
CID 141338407
decyl-(3-hydroxytridecan-2-yl)-dimethylazanium
CID 88739553
1-carboxyethyl-dodecyl-dimethylazanium
CID 19028565

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl-dimethyl-octylazanium chloride?
The IUPAC name of 1-hydroxyethyl-dimethyl-octylazanium chloride (CID 18625157) is 1-hydroxyethyl-dimethyl-octylazanium chloride.
What is the SMILES notation for 1-hydroxyethyl-dimethyl-octylazanium chloride?
The canonical SMILES for 1-hydroxyethyl-dimethyl-octylazanium chloride is CCCCCCCC[N+](C)(C)C(C)O.[Cl-].
What is the InChIKey of 1-hydroxyethyl-dimethyl-octylazanium chloride?
The InChIKey is KRLNIBBHBKXLCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28NO.ClH/c1-5-6-7-8-9-10-11-13(3,4)12(2)14;/h12,14H,5-11H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-hydroxyethyl-dimethyl-octylazanium chloride?
1-hydroxyethyl-dimethyl-octylazanium chloride has a molecular weight of 237.81 g/mol, XLogP of -0.23, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl-dimethyl-octylazanium chloride is sourced from PubChem (CID 18625157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).