(2S)-2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium

C16H24NO+ — CID 7444832

IUPAC(2S)-2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium
SMILESC=CCOc1ccccc1C[NH+]1CCCC[C@@H]1C
InChIInChI=1S/C16H23NO/c1-3-12-18-16-10-5-4-9-15(16)13-17-11-7-6-8-14(17)2/h3-5,9-10,14H,1,6-8,11-13H2,2H3/p+1/t14-/m0/s1
InChIKeySSCVMDGWZQUQIC-AWEZNQCLSA-O
MW246.37 g/mol
LogP2.21
Rot. Bonds5

About (2S)-2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium

(2S)-2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium (PubChem CID 7444832) has the molecular formula C16H24NO+ and a molecular weight of 246.37 g/mol. Its IUPAC name is (2S)-2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium.

Molecular Properties

Compound Name(2S)-2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium
PubChem CID7444832
Molecular FormulaC16H24NO+
Molecular Weight246.37 g/mol
Exact Mass246.19
IUPAC Name(2S)-2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium
SMILESC=CCOc1ccccc1C[NH+]1CCCC[C@@H]1C
InChIInChI=1S/C16H23NO/c1-3-12-18-16-10-5-4-9-15(16)13-17-11-7-6-8-14(17)2/h3-5,9-10,14H,1,6-8,11-13H2,2H3/p+1/t14-/m0/s1
InChIKeySSCVMDGWZQUQIC-AWEZNQCLSA-O
XLogP2.21
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium?
The IUPAC name of (2S)-2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium (CID 7444832) is (2S)-2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium.
What is the SMILES notation for (2S)-2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium?
The canonical SMILES for (2S)-2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium is C=CCOc1ccccc1C[NH+]1CCCC[C@@H]1C.
What is the InChIKey of (2S)-2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium?
The InChIKey is SSCVMDGWZQUQIC-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H23NO/c1-3-12-18-16-10-5-4-9-15(16)13-17-11-7-6-8-14(17)2/h3-5,9-10,14H,1,6-8,11-13H2,2H3/p+1/t14-/m0/s1.
What are the key properties of (2S)-2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium?
(2S)-2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium has a molecular weight of 246.37 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium is sourced from PubChem (CID 7444832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).