2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium

C9H18NO+ — CID 134553320

IUPAC2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium
SMILESC#CC[N+](C)(CCC)CCO
InChIInChI=1S/C9H18NO/c1-4-6-10(3,7-5-2)8-9-11/h1,11H,5-9H2,2-3H3/q+1
InChIKeyQVAUANMCFLJZEB-UHFFFAOYSA-N
MW156.25 g/mol
LogP0.47
Rot. Bonds5

About 2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium

2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium (PubChem CID 134553320) has the molecular formula C9H18NO+ and a molecular weight of 156.25 g/mol. Its IUPAC name is 2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium.

Molecular Properties

Compound Name2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium
PubChem CID134553320
Molecular FormulaC9H18NO+
Molecular Weight156.25 g/mol
Exact Mass156.14
IUPAC Name2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium
SMILESC#CC[N+](C)(CCC)CCO
InChIInChI=1S/C9H18NO/c1-4-6-10(3,7-5-2)8-9-11/h1,11H,5-9H2,2-3H3/q+1
InChIKeyQVAUANMCFLJZEB-UHFFFAOYSA-N
XLogP0.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium
CID 159063844
(S)-fluoromethyl-(2-hydroxyethyl)-methyl-prop-2-ynylazanium iodide
CID 146629336
formic acid;2-hydroxyethyl-methyl-dipropylazanium
CID 88813564
bis(hydroxymethyl)-methyl-propylazanium
CID 174797538
2-hydroxysulfanylethyl-methyl-bis(prop-2-ynyl)azanium
CID 146668269
2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 22833505
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
tris(2-hydroxyethyl)-methylazanium tetrafluoroborate
CID 18442246
but-3-ynyl-methyl-bis(prop-2-ynyl)azanium
CID 58942789
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061
methyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium
CID 146629606

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium?
The IUPAC name of 2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium (CID 134553320) is 2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium.
What is the SMILES notation for 2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium?
The canonical SMILES for 2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium is C#CC[N+](C)(CCC)CCO.
What is the InChIKey of 2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium?
The InChIKey is QVAUANMCFLJZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO/c1-4-6-10(3,7-5-2)8-9-11/h1,11H,5-9H2,2-3H3/q+1.
What are the key properties of 2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium?
2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium has a molecular weight of 156.25 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium is sourced from PubChem (CID 134553320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).