2,2,6,6-tetramethyl-1-[(Z)-2-nitrotridec-2-enoxy]piperidine

C22H42N2O3 — CID 141435056

IUPAC2,2,6,6-tetramethyl-1-[(Z)-2-nitrotridec-2-enoxy]piperidine
SMILESCCCCCCCCCC/C=C(/CON1C(C)(C)CCCC1(C)C)[N+](=O)[O-]
InChIInChI=1S/C22H42N2O3/c1-6-7-8-9-10-11-12-13-14-16-20(23(25)26)19-27-24-21(2,3)17-15-18-22(24,4)5/h16H,6-15,17-19H2,1-5H3/b20-16-
InChIKeyGPMINLSWXCSKKT-SILNSSARSA-N
MW382.59 g/mol
LogP6.65
Rot. Bonds13

About 2,2,6,6-tetramethyl-1-[(Z)-2-nitrotridec-2-enoxy]piperidine

2,2,6,6-tetramethyl-1-[(Z)-2-nitrotridec-2-enoxy]piperidine (PubChem CID 141435056) has the molecular formula C22H42N2O3 and a molecular weight of 382.59 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-1-[(Z)-2-nitrotridec-2-enoxy]piperidine.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-1-[(Z)-2-nitrotridec-2-enoxy]piperidine
PubChem CID141435056
Molecular FormulaC22H42N2O3
Molecular Weight382.59 g/mol
Exact Mass382.32
IUPAC Name2,2,6,6-tetramethyl-1-[(Z)-2-nitrotridec-2-enoxy]piperidine
SMILESCCCCCCCCCC/C=C(/CON1C(C)(C)CCCC1(C)C)[N+](=O)[O-]
InChIInChI=1S/C22H42N2O3/c1-6-7-8-9-10-11-12-13-14-16-20(23(25)26)19-27-24-21(2,3)17-15-18-22(24,4)5/h16H,6-15,17-19H2,1-5H3/b20-16-
InChIKeyGPMINLSWXCSKKT-SILNSSARSA-N
XLogP6.65
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(Z)-10-nitroicos-9-enal
CID 89267084
6-nitroundec-5-ene
CID 543366
(E)-8-nitrooctadec-8-enoic acid
CID 132533017
(E)-10-nitrooctadec-9-enoate
CID 170987938
10-nitrohexadec-9-enoic acid
CID 74955183
8-nitropentadec-8-enoic acid
CID 123226831
(9E,12E)-10,13-dinitrooctadeca-9,12-dienal
CID 173492327
(2,2,6,6-tetramethylpiperidin-1-yl) N-hexylcarbamate
CID 141397797
ethane;N-methyl-2-(2,2,6,6-tetramethylpiperidin-1-yl)oxyacetamide
CID 170609324
(6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal
CID 173492098
(4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal
CID 173492145
(Z)-1-chloro-1-nitrohept-1-ene
CID 134986529

Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethyl-1-[(Z)-2-nitrotridec-2-enoxy]piperidine?
The IUPAC name of 2,2,6,6-tetramethyl-1-[(Z)-2-nitrotridec-2-enoxy]piperidine (CID 141435056) is 2,2,6,6-tetramethyl-1-[(Z)-2-nitrotridec-2-enoxy]piperidine.
What is the SMILES notation for 2,2,6,6-tetramethyl-1-[(Z)-2-nitrotridec-2-enoxy]piperidine?
The canonical SMILES for 2,2,6,6-tetramethyl-1-[(Z)-2-nitrotridec-2-enoxy]piperidine is CCCCCCCCCC/C=C(/CON1C(C)(C)CCCC1(C)C)[N+](=O)[O-].
What is the InChIKey of 2,2,6,6-tetramethyl-1-[(Z)-2-nitrotridec-2-enoxy]piperidine?
The InChIKey is GPMINLSWXCSKKT-SILNSSARSA-N. The full InChI is InChI=1S/C22H42N2O3/c1-6-7-8-9-10-11-12-13-14-16-20(23(25)26)19-27-24-21(2,3)17-15-18-22(24,4)5/h16H,6-15,17-19H2,1-5H3/b20-16-.
What are the key properties of 2,2,6,6-tetramethyl-1-[(Z)-2-nitrotridec-2-enoxy]piperidine?
2,2,6,6-tetramethyl-1-[(Z)-2-nitrotridec-2-enoxy]piperidine has a molecular weight of 382.59 g/mol, XLogP of 6.65, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-1-[(Z)-2-nitrotridec-2-enoxy]piperidine is sourced from PubChem (CID 141435056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).