(NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine

C18H21N2O+ — CID 6981835

IUPAC(NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
SMILESC[C@H]1/C(=N/O)C[C@@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1
InChIInChI=1S/C18H20N2O/c1-13-16(20-21)12-17(14-8-4-2-5-9-14)19-18(13)15-10-6-3-7-11-15/h2-11,13,17-19,21H,12H2,1H3/p+1/b20-16+/t13-,17-,18-/m0/s1
InChIKeyMKDXFVQSWSAIDD-BOACZUPSSA-O
MW281.38 g/mol
LogP2.90
Rot. Bonds2

About (NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine

(NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine (PubChem CID 6981835) has the molecular formula C18H21N2O+ and a molecular weight of 281.38 g/mol. Its IUPAC name is (NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
PubChem CID6981835
Molecular FormulaC18H21N2O+
Molecular Weight281.38 g/mol
Exact Mass281.16
IUPAC Name(NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
SMILESC[C@H]1/C(=N/O)C[C@@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1
InChIInChI=1S/C18H20N2O/c1-13-16(20-21)12-17(14-8-4-2-5-9-14)19-18(13)15-10-6-3-7-11-15/h2-11,13,17-19,21H,12H2,1H3/p+1/b20-16+/t13-,17-,18-/m0/s1
InChIKeyMKDXFVQSWSAIDD-BOACZUPSSA-O
XLogP2.90
TPSA49.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.90
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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Related Compounds

N-[(2S,3S,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7124282
(NZ)-N-[(2R,3S,6S)-2,6-diphenyl-3-propan-2-ylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7420825
N-[(2R,3S,6S)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7124271
(NZ)-N-[(2S,3S,6S)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7329567
(NE)-N-[(2R,3R,6S)-2,6-bis(furan-2-yl)-3-methylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7340420
(2R,3S,5S)-2,3,5-triphenylpyrrolidin-1-ium
CID 7330151
(NZ)-N-[(2R,3R,6S)-3-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
CID 7243018
(NZ)-N-[(2R,3S,6S)-3-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
CID 5400258
(2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
CID 7072936
3,5-dimethyl-2,6-diphenylpiperidin-1-ium-4-one
CID 3672350
(2S,3R,4R,6S)-4-benzyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol
CID 7281626
(NE)-N-(3-methyl-5-phenylcyclohex-2-en-1-ylidene)hydroxylamine
CID 14973001

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine (CID 6981835) is (NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine is C[C@H]1/C(=N/O)C[C@@H](c2ccccc2)[NH2+][C@@H]1c1ccccc1.
What is the InChIKey of (NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine?
The InChIKey is MKDXFVQSWSAIDD-BOACZUPSSA-O. The full InChI is InChI=1S/C18H20N2O/c1-13-16(20-21)12-17(14-8-4-2-5-9-14)19-18(13)15-10-6-3-7-11-15/h2-11,13,17-19,21H,12H2,1H3/p+1/b20-16+/t13-,17-,18-/m0/s1.
What are the key properties of (NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine?
(NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine has a molecular weight of 281.38 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine is sourced from PubChem (CID 6981835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).