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

C14H25NO — CID 154711066

IUPAC4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium
SMILESC=C(C)C[N+]([CH-]C#CCO)(CCC)CCC
InChIInChI=1S/C14H25NO/c1-5-9-15(10-6-2,13-14(3)4)11-7-8-12-16/h11,16H,3,5-6,9-10,12-13H2,1-2,4H3
InChIKeyBNLHKUIODRKONG-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.36
Rot. Bonds7

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

4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium (PubChem CID 154711066) has the molecular formula C14H25NO and a molecular weight of 223.36 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 CID154711066
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium
SMILESC=C(C)C[N+]([CH-]C#CCO)(CCC)CCC
InChIInChI=1S/C14H25NO/c1-5-9-15(10-6-2,13-14(3)4)11-7-8-12-16/h11,16H,3,5-6,9-10,12-13H2,1-2,4H3
InChIKeyBNLHKUIODRKONG-UHFFFAOYSA-N
XLogP2.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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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Related Compounds

2-[2-Hydroxyethyl(2-methylprop-2-enyl)amino]ethanol
CID 42881
N-(2-Hydroxyethyl)-N,N,2-trimethylprop-2-en-1-aminium chloride
CID 71328243
Dibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium
CID 154715706
Diethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium
CID 154716950
Diethyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium
CID 154723297
4-Hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium
CID 154723315
Dibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium
CID 154723399
Dibutyl(4-hydroxybut-2-YN-1-YL)(prop-2-EN-1-YL)azanium
CID 40453370
Dibutyl-(4-hydroxybut-2-ynyl)-prop-2-enylazanium bromide
CID 45127586
1-[Methyl(2-methylprop-2-enyl)amino]ethanol
CID 23062121
N-hydroxyethyl-N,2-dimethyl-2-propene-1-amine
CID 52146248
2-[Ethyl(2-methylprop-2-enyl)amino]ethanol
CID 60685613

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 154711066) 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+]([CH-]C#CCO)(CCC)CCC.
What is the InChIKey of 4-hydroxybut-2-ynyl-(2-methylprop-2-enyl)-dipropylazanium?
The InChIKey is BNLHKUIODRKONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-5-9-15(10-6-2,13-14(3)4)11-7-8-12-16/h11,16H,3,5-6,9-10,12-13H2,1-2,4H3.
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 223.36 g/mol, XLogP of 2.36, 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 154711066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).