dibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium

C16H30NO+ — CID 154723399

IUPACdibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium
SMILESC=C(C)C[N+](CC#CCO)(CCCC)CCCC
InChIInChI=1S/C16H30NO/c1-5-7-11-17(12-8-6-2,15-16(3)4)13-9-10-14-18/h18H,3,5-8,11-15H2,1-2,4H3/q+1
InChIKeyJGBWCBYRVWOCCR-UHFFFAOYSA-N
MW252.42 g/mol
LogP2.98
Rot. Bonds9

About dibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium

dibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium (PubChem CID 154723399) has the molecular formula C16H30NO+ and a molecular weight of 252.42 g/mol. Its IUPAC name is dibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium.

Molecular Properties

Compound Namedibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium
PubChem CID154723399
Molecular FormulaC16H30NO+
Molecular Weight252.42 g/mol
Exact Mass252.23
IUPAC Namedibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium
SMILESC=C(C)C[N+](CC#CCO)(CCCC)CCCC
InChIInChI=1S/C16H30NO/c1-5-7-11-17(12-8-6-2,15-16(3)4)13-9-10-14-18/h18H,3,5-8,11-15H2,1-2,4H3/q+1
InChIKeyJGBWCBYRVWOCCR-UHFFFAOYSA-N
XLogP2.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 52.98
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 dibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium?
The IUPAC name of dibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium (CID 154723399) is dibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium.
What is the SMILES notation for dibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium?
The canonical SMILES for dibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium is C=C(C)C[N+](CC#CCO)(CCCC)CCCC.
What is the InChIKey of dibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium?
The InChIKey is JGBWCBYRVWOCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30NO/c1-5-7-11-17(12-8-6-2,15-16(3)4)13-9-10-14-18/h18H,3,5-8,11-15H2,1-2,4H3/q+1.
What are the key properties of dibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium?
dibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium has a molecular weight of 252.42 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(4-hydroxybut-2-ynyl)-(2-methylprop-2-enyl)azanium is sourced from PubChem (CID 154723399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).