(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-(1-phenylprop-2-enyl)azanium

C17H24NO3+ — CID 54197643

IUPAC(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-(1-phenylprop-2-enyl)azanium
SMILESC=CC(=O)OCC(O)C[N+](C)(C)C(C=C)c1ccccc1
InChIInChI=1S/C17H24NO3/c1-5-16(14-10-8-7-9-11-14)18(3,4)12-15(19)13-21-17(20)6-2/h5-11,15-16,19H,1-2,12-13H2,3-4H3/q+1
InChIKeyPMYWXOPRKXTDIL-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.08
Rot. Bonds8

About (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-(1-phenylprop-2-enyl)azanium

(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-(1-phenylprop-2-enyl)azanium (PubChem CID 54197643) has the molecular formula C17H24NO3+ and a molecular weight of 290.38 g/mol. Its IUPAC name is (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-(1-phenylprop-2-enyl)azanium.

Molecular Properties

Compound Name(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-(1-phenylprop-2-enyl)azanium
PubChem CID54197643
Molecular FormulaC17H24NO3+
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-(1-phenylprop-2-enyl)azanium
SMILESC=CC(=O)OCC(O)C[N+](C)(C)C(C=C)c1ccccc1
InChIInChI=1S/C17H24NO3/c1-5-16(14-10-8-7-9-11-14)18(3,4)12-15(19)13-21-17(20)6-2/h5-11,15-16,19H,1-2,12-13H2,3-4H3/q+1
InChIKeyPMYWXOPRKXTDIL-UHFFFAOYSA-N
XLogP2.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-(1-phenylprop-2-enyl)azanium?
The IUPAC name of (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-(1-phenylprop-2-enyl)azanium (CID 54197643) is (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-(1-phenylprop-2-enyl)azanium.
What is the SMILES notation for (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-(1-phenylprop-2-enyl)azanium?
The canonical SMILES for (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-(1-phenylprop-2-enyl)azanium is C=CC(=O)OCC(O)C[N+](C)(C)C(C=C)c1ccccc1.
What is the InChIKey of (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-(1-phenylprop-2-enyl)azanium?
The InChIKey is PMYWXOPRKXTDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24NO3/c1-5-16(14-10-8-7-9-11-14)18(3,4)12-15(19)13-21-17(20)6-2/h5-11,15-16,19H,1-2,12-13H2,3-4H3/q+1.
What are the key properties of (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-(1-phenylprop-2-enyl)azanium?
(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-(1-phenylprop-2-enyl)azanium has a molecular weight of 290.38 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-(1-phenylprop-2-enyl)azanium is sourced from PubChem (CID 54197643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).