(NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine

C14H21N2O+ — CID 7351141

IUPAC(NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine
SMILESC[C@@H]1C[NH+](Cc2ccccc2)[C@H](C)C/C1=N\O
InChIInChI=1S/C14H20N2O/c1-11-9-16(12(2)8-14(11)15-17)10-13-6-4-3-5-7-13/h3-7,11-12,17H,8-10H2,1-2H3/p+1/b15-14+/t11-,12-/m1/s1
InChIKeyVJXBICUWSHNVFV-GHMKZFAXSA-O
MW233.34 g/mol
LogP1.33
Rot. Bonds2

About (NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine

(NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine (PubChem CID 7351141) has the molecular formula C14H21N2O+ and a molecular weight of 233.34 g/mol. Its IUPAC name is (NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine
PubChem CID7351141
Molecular FormulaC14H21N2O+
Molecular Weight233.34 g/mol
Exact Mass233.16
IUPAC Name(NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine
SMILESC[C@@H]1C[NH+](Cc2ccccc2)[C@H](C)C/C1=N\O
InChIInChI=1S/C14H20N2O/c1-11-9-16(12(2)8-14(11)15-17)10-13-6-4-3-5-7-13/h3-7,11-12,17H,8-10H2,1-2H3/p+1/b15-14+/t11-,12-/m1/s1
InChIKeyVJXBICUWSHNVFV-GHMKZFAXSA-O
XLogP1.33
TPSA37.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 51.33
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-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine (CID 7351141) is (NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine is C[C@@H]1C[NH+](Cc2ccccc2)[C@H](C)C/C1=N\O.
What is the InChIKey of (NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine?
The InChIKey is VJXBICUWSHNVFV-GHMKZFAXSA-O. The full InChI is InChI=1S/C14H20N2O/c1-11-9-16(12(2)8-14(11)15-17)10-13-6-4-3-5-7-13/h3-7,11-12,17H,8-10H2,1-2H3/p+1/b15-14+/t11-,12-/m1/s1.
What are the key properties of (NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine?
(NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine has a molecular weight of 233.34 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine is sourced from PubChem (CID 7351141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).