2-hydroxyethyl-dimethyl-(3-methylbutyl)azanium chloride

C9H22ClNO — CID 3026570

IUPAC2-hydroxyethyl-dimethyl-(3-methylbutyl)azanium chloride
SMILESCC(C)CC[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C9H22NO.ClH/c1-9(2)5-6-10(3,4)7-8-11;/h9,11H,5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyIWLPBENVDIABSW-UHFFFAOYSA-M
MW195.73 g/mol
LogP-1.89
Rot. Bonds5

About 2-hydroxyethyl-dimethyl-(3-methylbutyl)azanium chloride

2-hydroxyethyl-dimethyl-(3-methylbutyl)azanium chloride (PubChem CID 3026570) has the molecular formula C9H22ClNO and a molecular weight of 195.73 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-(3-methylbutyl)azanium chloride.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-(3-methylbutyl)azanium chloride
PubChem CID3026570
Molecular FormulaC9H22ClNO
Molecular Weight195.73 g/mol
Exact Mass195.14
IUPAC Name2-hydroxyethyl-dimethyl-(3-methylbutyl)azanium chloride
SMILESCC(C)CC[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C9H22NO.ClH/c1-9(2)5-6-10(3,4)7-8-11;/h9,11H,5-8H2,1-4H3;1H/q+1;/p-1
InChIKeyIWLPBENVDIABSW-UHFFFAOYSA-M
XLogP-1.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.73
LogP ≤ 5-1.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-(3-methylbutyl)azanium chloride?
The IUPAC name of 2-hydroxyethyl-dimethyl-(3-methylbutyl)azanium chloride (CID 3026570) is 2-hydroxyethyl-dimethyl-(3-methylbutyl)azanium chloride.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-(3-methylbutyl)azanium chloride?
The canonical SMILES for 2-hydroxyethyl-dimethyl-(3-methylbutyl)azanium chloride is CC(C)CC[N+](C)(C)CCO.[Cl-].
What is the InChIKey of 2-hydroxyethyl-dimethyl-(3-methylbutyl)azanium chloride?
The InChIKey is IWLPBENVDIABSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H22NO.ClH/c1-9(2)5-6-10(3,4)7-8-11;/h9,11H,5-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-dimethyl-(3-methylbutyl)azanium chloride?
2-hydroxyethyl-dimethyl-(3-methylbutyl)azanium chloride has a molecular weight of 195.73 g/mol, XLogP of -1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-(3-methylbutyl)azanium chloride is sourced from PubChem (CID 3026570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).