4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium

C14H26NO+ — CID 154723315

IUPAC4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium
SMILESC=C(C)C[N+](CC#CCO)(CCC)CCC
InChIInChI=1S/C14H26NO/c1-5-9-15(10-6-2,13-14(3)4)11-7-8-12-16/h16H,3,5-6,9-13H2,1-2,4H3/q+1
InChIKeyWZJMCQAUCLTTMR-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.19
Rot. Bonds7

About 4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium

4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium (PubChem CID 154723315) has the molecular formula C14H26NO+ and a molecular weight of 224.37 g/mol. Its IUPAC name is 4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium.

Molecular Properties

Compound Name4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium
PubChem CID154723315
Molecular FormulaC14H26NO+
Molecular Weight224.37 g/mol
Exact Mass224.20
IUPAC Name4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium
SMILESC=C(C)C[N+](CC#CCO)(CCC)CCC
InChIInChI=1S/C14H26NO/c1-5-9-15(10-6-2,13-14(3)4)11-7-8-12-16/h16H,3,5-6,9-13H2,1-2,4H3/q+1
InChIKeyWZJMCQAUCLTTMR-UHFFFAOYSA-N
XLogP2.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium?
The IUPAC name of 4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium (CID 154723315) is 4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium.
What is the SMILES notation for 4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium?
The canonical SMILES for 4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium is C=C(C)C[N+](CC#CCO)(CCC)CCC.
What is the InChIKey of 4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium?
The InChIKey is WZJMCQAUCLTTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26NO/c1-5-9-15(10-6-2,13-14(3)4)11-7-8-12-16/h16H,3,5-6,9-13H2,1-2,4H3/q+1.
What are the key properties of 4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium?
4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium has a molecular weight of 224.37 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium is sourced from PubChem (CID 154723315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).