(S)-benzyl-[(E)-but-2-enyl]-(2-hydroxyethyl)-methylazanium

C14H22NO+ — CID 102077534

IUPAC(S)-benzyl-[(E)-but-2-enyl]-(2-hydroxyethyl)-methylazanium
SMILESC/C=C/C[N@+](C)(CCO)Cc1ccccc1
InChIInChI=1S/C14H22NO/c1-3-4-10-15(2,11-12-16)13-14-8-6-5-7-9-14/h3-9,16H,10-13H2,1-2H3/q+1/b4-3+/t15-/m1/s1
InChIKeyXQPADLWJAGRZML-NHZBNJEXSA-N
MW220.34 g/mol
LogP2.20
Rot. Bonds6

About (S)-benzyl-[(E)-but-2-enyl]-(2-hydroxyethyl)-methylazanium

(S)-benzyl-[(E)-but-2-enyl]-(2-hydroxyethyl)-methylazanium (PubChem CID 102077534) has the molecular formula C14H22NO+ and a molecular weight of 220.34 g/mol. Its IUPAC name is (S)-benzyl-[(E)-but-2-enyl]-(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Name(S)-benzyl-[(E)-but-2-enyl]-(2-hydroxyethyl)-methylazanium
PubChem CID102077534
Molecular FormulaC14H22NO+
Molecular Weight220.34 g/mol
Exact Mass220.17
IUPAC Name(S)-benzyl-[(E)-but-2-enyl]-(2-hydroxyethyl)-methylazanium
SMILESC/C=C/C[N@+](C)(CCO)Cc1ccccc1
InChIInChI=1S/C14H22NO/c1-3-4-10-15(2,11-12-16)13-14-8-6-5-7-9-14/h3-9,16H,10-13H2,1-2H3/q+1/b4-3+/t15-/m1/s1
InChIKeyXQPADLWJAGRZML-NHZBNJEXSA-N
XLogP2.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.20
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 (S)-benzyl-[(E)-but-2-enyl]-(2-hydroxyethyl)-methylazanium?
The IUPAC name of (S)-benzyl-[(E)-but-2-enyl]-(2-hydroxyethyl)-methylazanium (CID 102077534) is (S)-benzyl-[(E)-but-2-enyl]-(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for (S)-benzyl-[(E)-but-2-enyl]-(2-hydroxyethyl)-methylazanium?
The canonical SMILES for (S)-benzyl-[(E)-but-2-enyl]-(2-hydroxyethyl)-methylazanium is C/C=C/C[N@+](C)(CCO)Cc1ccccc1.
What is the InChIKey of (S)-benzyl-[(E)-but-2-enyl]-(2-hydroxyethyl)-methylazanium?
The InChIKey is XQPADLWJAGRZML-NHZBNJEXSA-N. The full InChI is InChI=1S/C14H22NO/c1-3-4-10-15(2,11-12-16)13-14-8-6-5-7-9-14/h3-9,16H,10-13H2,1-2H3/q+1/b4-3+/t15-/m1/s1.
What are the key properties of (S)-benzyl-[(E)-but-2-enyl]-(2-hydroxyethyl)-methylazanium?
(S)-benzyl-[(E)-but-2-enyl]-(2-hydroxyethyl)-methylazanium has a molecular weight of 220.34 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-benzyl-[(E)-but-2-enyl]-(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 102077534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).