3-hydroxypropyl-tris(prop-2-enyl)azanium

C12H22NO+ — CID 88780552

IUPAC3-hydroxypropyl-tris(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CC=C)CCCO
InChIInChI=1S/C12H22NO/c1-4-8-13(9-5-2,10-6-3)11-7-12-14/h4-6,14H,1-3,7-12H2/q+1
InChIKeyNESSKQJXKMMKJY-UHFFFAOYSA-N
MW196.31 g/mol
LogP1.74
Rot. Bonds9

About 3-hydroxypropyl-tris(prop-2-enyl)azanium

3-hydroxypropyl-tris(prop-2-enyl)azanium (PubChem CID 88780552) has the molecular formula C12H22NO+ and a molecular weight of 196.31 g/mol. Its IUPAC name is 3-hydroxypropyl-tris(prop-2-enyl)azanium.

Molecular Properties

Compound Name3-hydroxypropyl-tris(prop-2-enyl)azanium
PubChem CID88780552
Molecular FormulaC12H22NO+
Molecular Weight196.31 g/mol
Exact Mass196.17
IUPAC Name3-hydroxypropyl-tris(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CC=C)CCCO
InChIInChI=1S/C12H22NO/c1-4-8-13(9-5-2,10-6-3)11-7-12-14/h4-6,14H,1-3,7-12H2/q+1
InChIKeyNESSKQJXKMMKJY-UHFFFAOYSA-N
XLogP1.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 51.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl-tris(prop-2-enyl)azanium?
The IUPAC name of 3-hydroxypropyl-tris(prop-2-enyl)azanium (CID 88780552) is 3-hydroxypropyl-tris(prop-2-enyl)azanium.
What is the SMILES notation for 3-hydroxypropyl-tris(prop-2-enyl)azanium?
The canonical SMILES for 3-hydroxypropyl-tris(prop-2-enyl)azanium is C=CC[N+](CC=C)(CC=C)CCCO.
What is the InChIKey of 3-hydroxypropyl-tris(prop-2-enyl)azanium?
The InChIKey is NESSKQJXKMMKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO/c1-4-8-13(9-5-2,10-6-3)11-7-12-14/h4-6,14H,1-3,7-12H2/q+1.
What are the key properties of 3-hydroxypropyl-tris(prop-2-enyl)azanium?
3-hydroxypropyl-tris(prop-2-enyl)azanium has a molecular weight of 196.31 g/mol, XLogP of 1.74, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl-tris(prop-2-enyl)azanium is sourced from PubChem (CID 88780552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).