(2S,5S)-1,2,5-trimethyl-N-(4-nitrophenoxy)piperidin-1-ium-4-imine

C14H20N3O3+ — CID 7073182

IUPAC(2S,5S)-1,2,5-trimethyl-N-(4-nitrophenoxy)piperidin-1-ium-4-imine
SMILESC[C@H]1C[NH+](C)[C@@H](C)CC1=NOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O3/c1-10-9-16(3)11(2)8-14(10)15-20-13-6-4-12(5-7-13)17(18)19/h4-7,10-11H,8-9H2,1-3H3/p+1/t10-,11-/m0/s1
InChIKeyYLUPTEYKJCDJHX-QWRGUYRKSA-O
MW278.33 g/mol
LogP1.27
Rot. Bonds3

About (2S,5S)-1,2,5-trimethyl-N-(4-nitrophenoxy)piperidin-1-ium-4-imine

(2S,5S)-1,2,5-trimethyl-N-(4-nitrophenoxy)piperidin-1-ium-4-imine (PubChem CID 7073182) has the molecular formula C14H20N3O3+ and a molecular weight of 278.33 g/mol. Its IUPAC name is (2S,5S)-1,2,5-trimethyl-N-(4-nitrophenoxy)piperidin-1-ium-4-imine.

Molecular Properties

Compound Name(2S,5S)-1,2,5-trimethyl-N-(4-nitrophenoxy)piperidin-1-ium-4-imine
PubChem CID7073182
Molecular FormulaC14H20N3O3+
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name(2S,5S)-1,2,5-trimethyl-N-(4-nitrophenoxy)piperidin-1-ium-4-imine
SMILESC[C@H]1C[NH+](C)[C@@H](C)CC1=NOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O3/c1-10-9-16(3)11(2)8-14(10)15-20-13-6-4-12(5-7-13)17(18)19/h4-7,10-11H,8-9H2,1-3H3/p+1/t10-,11-/m0/s1
InChIKeyYLUPTEYKJCDJHX-QWRGUYRKSA-O
XLogP1.27
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z,2R,5S)-1,2,5-trimethyl-N-(4-nitrophenoxy)piperidin-1-ium-4-imine
CID 7290501
N-(4-nitrophenoxy)cyclohexanimine
CID 2927145
(4-nitrophenoxy)iminocyanamide
CID 88629705
(E)-N-(4-nitrophenoxy)butan-2-imine
CID 11333252
N-[2-(4-nitrophenoxy)-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]acetamide
CID 10805328
(2R)-2-methyl-2-(4-nitrophenoxy)oxirane
CID 141098468
(2S)-2-methyl-3-(4-nitrophenoxy)oxirane
CID 87324919
(4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium
CID 100982764
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
CID 153008841
CID 153008841

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1,2,5-trimethyl-N-(4-nitrophenoxy)piperidin-1-ium-4-imine?
The IUPAC name of (2S,5S)-1,2,5-trimethyl-N-(4-nitrophenoxy)piperidin-1-ium-4-imine (CID 7073182) is (2S,5S)-1,2,5-trimethyl-N-(4-nitrophenoxy)piperidin-1-ium-4-imine.
What is the SMILES notation for (2S,5S)-1,2,5-trimethyl-N-(4-nitrophenoxy)piperidin-1-ium-4-imine?
The canonical SMILES for (2S,5S)-1,2,5-trimethyl-N-(4-nitrophenoxy)piperidin-1-ium-4-imine is C[C@H]1C[NH+](C)[C@@H](C)CC1=NOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,5S)-1,2,5-trimethyl-N-(4-nitrophenoxy)piperidin-1-ium-4-imine?
The InChIKey is YLUPTEYKJCDJHX-QWRGUYRKSA-O. The full InChI is InChI=1S/C14H19N3O3/c1-10-9-16(3)11(2)8-14(10)15-20-13-6-4-12(5-7-13)17(18)19/h4-7,10-11H,8-9H2,1-3H3/p+1/t10-,11-/m0/s1.
What are the key properties of (2S,5S)-1,2,5-trimethyl-N-(4-nitrophenoxy)piperidin-1-ium-4-imine?
(2S,5S)-1,2,5-trimethyl-N-(4-nitrophenoxy)piperidin-1-ium-4-imine has a molecular weight of 278.33 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1,2,5-trimethyl-N-(4-nitrophenoxy)piperidin-1-ium-4-imine is sourced from PubChem (CID 7073182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).