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

C17H27N2O3+ — CID 2184740

IUPAC(3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium
SMILESC[C@H]1C[C@H](C)C[NH+](CCCCOc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C17H26N2O3/c1-14-11-15(2)13-18(12-14)9-5-6-10-22-17-8-4-3-7-16(17)19(20)21/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3/p+1/t14-,15-/m0/s1
InChIKeyUSZVBVQZZIMENQ-GJZGRUSLSA-O
MW307.41 g/mol
LogP2.31
Rot. Bonds7

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

(3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium (PubChem CID 2184740) has the molecular formula C17H27N2O3+ and a molecular weight of 307.41 g/mol. Its IUPAC name is (3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium.

Molecular Properties

Compound Name(3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium
PubChem CID2184740
Molecular FormulaC17H27N2O3+
Molecular Weight307.41 g/mol
Exact Mass307.20
IUPAC Name(3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium
SMILESC[C@H]1C[C@H](C)C[NH+](CCCCOc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C17H26N2O3/c1-14-11-15(2)13-18(12-14)9-5-6-10-22-17-8-4-3-7-16(17)19(20)21/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3/p+1/t14-,15-/m0/s1
InChIKeyUSZVBVQZZIMENQ-GJZGRUSLSA-O
XLogP2.31
TPSA56.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium
CID 2300295
11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
(3S,5S)-3,5-dimethyl-1-[2-(3-methyl-4-nitrophenoxy)ethyl]piperidin-1-ium
CID 7412650
1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene
CID 2899468
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
trimethyl-[3-(2-nitrophenoxy)propyl]azanium
CID 57430028
5-(2-nitrophenoxy)pentanenitrile
CID 60645555
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
1-(3,3-dimethylbutoxy)-2-nitrobenzene
CID 112827923
1-(3-methylbutoxy)-2-nitrobenzene
CID 66612844

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium?
The IUPAC name of (3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium (CID 2184740) is (3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium.
What is the SMILES notation for (3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium?
The canonical SMILES for (3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium is C[C@H]1C[C@H](C)C[NH+](CCCCOc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of (3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium?
The InChIKey is USZVBVQZZIMENQ-GJZGRUSLSA-O. The full InChI is InChI=1S/C17H26N2O3/c1-14-11-15(2)13-18(12-14)9-5-6-10-22-17-8-4-3-7-16(17)19(20)21/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3/p+1/t14-,15-/m0/s1.
What are the key properties of (3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium?
(3S,5S)-3,5-dimethyl-1-[4-(2-nitrophenoxy)butyl]piperidin-1-ium has a molecular weight of 307.41 g/mol, XLogP of 2.31, 7 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-[4-(2-nitrophenoxy)butyl]piperidin-1-ium is sourced from PubChem (CID 2184740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).