(NE)-N-[(2S,5S)-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-ylidene]hydroxylamine

C15H23N2O+ — CID 7329332

IUPAC(NE)-N-[(2S,5S)-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-ylidene]hydroxylamine
SMILESC[C@H]1C[NH+](CCc2ccccc2)[C@@H](C)C/C1=N\O
InChIInChI=1S/C15H22N2O/c1-12-11-17(13(2)10-15(12)16-18)9-8-14-6-4-3-5-7-14/h3-7,12-13,18H,8-11H2,1-2H3/p+1/b16-15+/t12-,13-/m0/s1
InChIKeyRSOJDXFITJOAFZ-SAFUZZNQSA-O
MW247.36 g/mol
LogP1.37
Rot. Bonds3

About (NE)-N-[(2S,5S)-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-ylidene]hydroxylamine

(NE)-N-[(2S,5S)-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-ylidene]hydroxylamine (PubChem CID 7329332) has the molecular formula C15H23N2O+ and a molecular weight of 247.36 g/mol. Its IUPAC name is (NE)-N-[(2S,5S)-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2S,5S)-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-ylidene]hydroxylamine
PubChem CID7329332
Molecular FormulaC15H23N2O+
Molecular Weight247.36 g/mol
Exact Mass247.18
IUPAC Name(NE)-N-[(2S,5S)-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-ylidene]hydroxylamine
SMILESC[C@H]1C[NH+](CCc2ccccc2)[C@@H](C)C/C1=N\O
InChIInChI=1S/C15H22N2O/c1-12-11-17(13(2)10-15(12)16-18)9-8-14-6-4-3-5-7-14/h3-7,12-13,18H,8-11H2,1-2H3/p+1/b16-15+/t12-,13-/m0/s1
InChIKeyRSOJDXFITJOAFZ-SAFUZZNQSA-O
XLogP1.37
TPSA37.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2S,5S)-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2S,5S)-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-ylidene]hydroxylamine (CID 7329332) is (NE)-N-[(2S,5S)-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2S,5S)-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2S,5S)-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-ylidene]hydroxylamine is C[C@H]1C[NH+](CCc2ccccc2)[C@@H](C)C/C1=N\O.
What is the InChIKey of (NE)-N-[(2S,5S)-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-ylidene]hydroxylamine?
The InChIKey is RSOJDXFITJOAFZ-SAFUZZNQSA-O. The full InChI is InChI=1S/C15H22N2O/c1-12-11-17(13(2)10-15(12)16-18)9-8-14-6-4-3-5-7-14/h3-7,12-13,18H,8-11H2,1-2H3/p+1/b16-15+/t12-,13-/m0/s1.
What are the key properties of (NE)-N-[(2S,5S)-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-ylidene]hydroxylamine?
(NE)-N-[(2S,5S)-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-ylidene]hydroxylamine has a molecular weight of 247.36 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2S,5S)-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-ylidene]hydroxylamine is sourced from PubChem (CID 7329332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).