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

C19H23N2O+ — CID 7124271

IUPACN-[(2R,3S,6S)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
SMILESC[C@@H]1C(=NO)C[C@@H](c2ccccc2)[NH+](C)[C@H]1c1ccccc1
InChIInChI=1S/C19H22N2O/c1-14-17(20-22)13-18(15-9-5-3-6-10-15)21(2)19(14)16-11-7-4-8-12-16/h3-12,14,18-19,22H,13H2,1-2H3/p+1/t14-,18+,19-/m1/s1
InChIKeyWRZFUOOSXMQGBT-MDASCCDHSA-O
MW295.41 g/mol
LogP2.85
Rot. Bonds2

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

N-[(2R,3S,6S)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine (PubChem CID 7124271) has the molecular formula C19H23N2O+ and a molecular weight of 295.41 g/mol. Its IUPAC name is N-[(2R,3S,6S)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(2R,3S,6S)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
PubChem CID7124271
Molecular FormulaC19H23N2O+
Molecular Weight295.41 g/mol
Exact Mass295.18
IUPAC NameN-[(2R,3S,6S)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
SMILESC[C@@H]1C(=NO)C[C@@H](c2ccccc2)[NH+](C)[C@H]1c1ccccc1
InChIInChI=1S/C19H22N2O/c1-14-17(20-22)13-18(15-9-5-3-6-10-15)21(2)19(14)16-11-7-4-8-12-16/h3-12,14,18-19,22H,13H2,1-2H3/p+1/t14-,18+,19-/m1/s1
InChIKeyWRZFUOOSXMQGBT-MDASCCDHSA-O
XLogP2.85
TPSA37.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.85
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

(NZ)-N-[(2S,3S,6S)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7329567
N-[(2S,3S,6S)-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7104514
N-[(2S,3S,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7124282
(NE)-N-[(2S,3R,6S)-3-methyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 6981835
(NZ)-N-[(2R,3S,6S)-3-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
CID 5400258
(NZ)-N-[(2R,3R,6S)-3-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
CID 7243018
(NZ)-N-[(2R,3S,6S)-2,6-diphenyl-3-propan-2-ylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7420825
(2S,3S,4R,6S)-4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ol
CID 6967268
(NE)-N-[(2R,5R)-1-benzyl-2,5-dimethylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7351141
(NE)-N-[(2R,3R,6S)-3-ethyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
CID 7664206
(NE)-N-[(2S,5S)-2,5-dimethyl-1-(2-phenylethyl)piperidin-1-ium-4-ylidene]hydroxylamine
CID 7329332
(NE)-N-[(2R,3R,6S)-2,6-bis(furan-2-yl)-3-methylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7340420

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6S)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine?
The IUPAC name of N-[(2R,3S,6S)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine (CID 7124271) is N-[(2R,3S,6S)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine.
What is the SMILES notation for N-[(2R,3S,6S)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine?
The canonical SMILES for N-[(2R,3S,6S)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine is C[C@@H]1C(=NO)C[C@@H](c2ccccc2)[NH+](C)[C@H]1c1ccccc1.
What is the InChIKey of N-[(2R,3S,6S)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine?
The InChIKey is WRZFUOOSXMQGBT-MDASCCDHSA-O. The full InChI is InChI=1S/C19H22N2O/c1-14-17(20-22)13-18(15-9-5-3-6-10-15)21(2)19(14)16-11-7-4-8-12-16/h3-12,14,18-19,22H,13H2,1-2H3/p+1/t14-,18+,19-/m1/s1.
What are the key properties of N-[(2R,3S,6S)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine?
N-[(2R,3S,6S)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine has a molecular weight of 295.41 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6S)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine is sourced from PubChem (CID 7124271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).