2-hydroxyethyl-dimethyl-pentylazanium bromide

C9H22BrNO — CID 10800054

IUPAC2-hydroxyethyl-dimethyl-pentylazanium bromide
SMILESCCCCC[N+](C)(C)CCO.[Br-]
InChIInChI=1S/C9H22NO.BrH/c1-4-5-6-7-10(2,3)8-9-11;/h11H,4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyVXQWPARYJPHQAG-UHFFFAOYSA-M
MW240.18 g/mol
LogP-1.75
Rot. Bonds6

About 2-hydroxyethyl-dimethyl-pentylazanium bromide

2-hydroxyethyl-dimethyl-pentylazanium bromide (PubChem CID 10800054) has the molecular formula C9H22BrNO and a molecular weight of 240.18 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-pentylazanium bromide.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-pentylazanium bromide
PubChem CID10800054
Molecular FormulaC9H22BrNO
Molecular Weight240.18 g/mol
Exact Mass239.09
IUPAC Name2-hydroxyethyl-dimethyl-pentylazanium bromide
SMILESCCCCC[N+](C)(C)CCO.[Br-]
InChIInChI=1S/C9H22NO.BrH/c1-4-5-6-7-10(2,3)8-9-11;/h11H,4-9H2,1-3H3;1H/q+1;/p-1
InChIKeyVXQWPARYJPHQAG-UHFFFAOYSA-M
XLogP-1.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-dimethyl-pentylazanium bromide?
The IUPAC name of 2-hydroxyethyl-dimethyl-pentylazanium bromide (CID 10800054) is 2-hydroxyethyl-dimethyl-pentylazanium bromide.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-pentylazanium bromide?
The canonical SMILES for 2-hydroxyethyl-dimethyl-pentylazanium bromide is CCCCC[N+](C)(C)CCO.[Br-].
What is the InChIKey of 2-hydroxyethyl-dimethyl-pentylazanium bromide?
The InChIKey is VXQWPARYJPHQAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H22NO.BrH/c1-4-5-6-7-10(2,3)8-9-11;/h11H,4-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-dimethyl-pentylazanium bromide?
2-hydroxyethyl-dimethyl-pentylazanium bromide has a molecular weight of 240.18 g/mol, XLogP of -1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-pentylazanium bromide is sourced from PubChem (CID 10800054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).