(3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium

C16H25N2O3+ — CID 7412650

IUPAC(3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium
SMILESCc1cc(OCC[NH+]2C[C@@H](C)C[C@H](C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-12-8-13(2)11-17(10-12)6-7-21-15-4-5-16(18(19)20)14(3)9-15/h4-5,9,12-13H,6-8,10-11H2,1-3H3/p+1/t12-,13-/m0/s1
InChIKeyWYOPNAZNNNWSQM-STQMWFEESA-O
MW293.39 g/mol
LogP1.84
Rot. Bonds5

About (3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium

(3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium (PubChem CID 7412650) has the molecular formula C16H25N2O3+ and a molecular weight of 293.39 g/mol. Its IUPAC name is (3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium.

Molecular Properties

Compound Name(3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium
PubChem CID7412650
Molecular FormulaC16H25N2O3+
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name(3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium
SMILESCc1cc(OCC[NH+]2C[C@@H](C)C[C@H](C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-12-8-13(2)11-17(10-12)6-7-21-15-4-5-16(18(19)20)14(3)9-15/h4-5,9,12-13H,6-8,10-11H2,1-3H3/p+1/t12-,13-/m0/s1
InChIKeyWYOPNAZNNNWSQM-STQMWFEESA-O
XLogP1.84
TPSA56.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium
CID 7381403
(2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium
CID 2181659
(3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium
CID 7410808
4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium
CID 2297611
(3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium
CID 2184740
3-methyl-1-[3-(3-methyl-4-nitrophenoxy)propyl]piperidine
CID 2935046
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
CID 29015276
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229
3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 56830431

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium?
The IUPAC name of (3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium (CID 7412650) is (3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium.
What is the SMILES notation for (3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium?
The canonical SMILES for (3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium is Cc1cc(OCC[NH+]2C[C@@H](C)C[C@H](C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of (3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium?
The InChIKey is WYOPNAZNNNWSQM-STQMWFEESA-O. The full InChI is InChI=1S/C16H24N2O3/c1-12-8-13(2)11-17(10-12)6-7-21-15-4-5-16(18(19)20)14(3)9-15/h4-5,9,12-13H,6-8,10-11H2,1-3H3/p+1/t12-,13-/m0/s1.
What are the key properties of (3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium?
(3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium has a molecular weight of 293.39 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium is sourced from PubChem (CID 7412650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).