1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone

C24H44N4O2+2 — CID 6598165

IUPAC1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)C[N+]23CC[N+](CC(=O)N4C[C@@H](C)C[C@H](C)C4)(CC2)CC3)C1
InChIInChI=1S/C24H44N4O2/c1-19-11-20(2)14-25(13-19)23(29)17-27-5-8-28(9-6-27,10-7-27)18-24(30)26-15-21(3)12-22(4)16-26/h19-22H,5-18H2,1-4H3/q+2/t19-,20-,21-,22+,27?,28?/m0/s1
InChIKeyDSJCKQWXSCOIOJ-JGNAIIIHSA-N
MW420.64 g/mol
LogP1.66
Rot. Bonds4

About 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone (PubChem CID 6598165) has the molecular formula C24H44N4O2+2 and a molecular weight of 420.64 g/mol. Its IUPAC name is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone
PubChem CID6598165
Molecular FormulaC24H44N4O2+2
Molecular Weight420.64 g/mol
Exact Mass420.35
IUPAC Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)C[N+]23CC[N+](CC(=O)N4C[C@@H](C)C[C@H](C)C4)(CC2)CC3)C1
InChIInChI=1S/C24H44N4O2/c1-19-11-20(2)14-25(13-19)23(29)17-27-5-8-28(9-6-27,10-7-27)18-24(30)26-15-21(3)12-22(4)16-26/h19-22H,5-18H2,1-4H3/q+2/t19-,20-,21-,22+,27?,28?/m0/s1
InChIKeyDSJCKQWXSCOIOJ-JGNAIIIHSA-N
XLogP1.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.64
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-((4-(1-Azabicyclo[2.2.2]oct-2-ylcarbonyl)-1-piperazinyl)carbonyl)quinuclidine
CID 355252
[4-(1-Azabicyclo[2.2.2]octane-2-carbonyl)piperazin-1-yl]-(1-azabicyclo[2.2.2]octan-2-yl)methanone;iodomethane
CID 355253
2-(3-Methylpiperidin-1-yl)-1-[4-[2-(3-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone
CID 3226820
1-(3,5-Dimethylpiperidin-1-yl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone
CID 3338710
2-[4-[2-[bis(3-methylbutyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N,N-bis(3-methylbutyl)acetamide
CID 3576906
1-[(3,5-Dimethylpiperidin-1-yl)methyl]-4-[2-[4-[(3,5-dimethylpiperidin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]ethyl]piperazine-2,6-dione
CID 13474237
2-[4-(4-Methylpiperidin-1-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 58826296
N-methyl-2-[4-[[4-[2-[[2-[4-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]acetyl]amino]ethyl]piperidin-1-yl]methyl]piperidin-1-yl]acetamide
CID 135174558
Methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
CID 157103397
(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;3,3-dimethyl-1-propan-2-ylpiperidine;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine;1,3,3-trimethyl-4-propan-2-ylpiperazin-2-one;1,5,5-trimethyl-4-propan-2-ylpiperazin-2-one
CID 158075959
(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;3,3-dimethyl-1-propan-2-ylpiperidine;2,2,4-trimethyl-1-propan-2-ylpiperazine;1,3,3-trimethyl-4-propan-2-ylpiperazin-2-one;1,5,5-trimethyl-4-propan-2-ylpiperazin-2-one
CID 159002186
1-(4-Tert-butyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-1-yl)ethanone;1-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperidin-1-yl)ethanone;1-(4-tert-butyl-2,2,3,3,4-pentadeuteriopiperidin-1-yl)ethanone;1-(4-tert-butyl-3,3,4,5,5-pentadeuteriopiperidin-1-yl)ethanone;1-(4-tert-butyl-2,2,3,3-tetradeuteriopiperidin-1-yl)ethanone;1-(4-tert-butyl-2,2,6,6-tetradeuteriopiperidin-1-yl)ethanone;1-(4-tert-butyl-3,3,5,5-tetradeuteriopiperidin-1-yl)ethanone;methane
CID 159520021

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone?
The IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone (CID 6598165) is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone?
The canonical SMILES for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone is C[C@@H]1C[C@H](C)CN(C(=O)C[N+]23CC[N+](CC(=O)N4C[C@@H](C)C[C@H](C)C4)(CC2)CC3)C1.
What is the InChIKey of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone?
The InChIKey is DSJCKQWXSCOIOJ-JGNAIIIHSA-N. The full InChI is InChI=1S/C24H44N4O2/c1-19-11-20(2)14-25(13-19)23(29)17-27-5-8-28(9-6-27,10-7-27)18-24(30)26-15-21(3)12-22(4)16-26/h19-22H,5-18H2,1-4H3/q+2/t19-,20-,21-,22+,27?,28?/m0/s1.
What are the key properties of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone?
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone has a molecular weight of 420.64 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethanone is sourced from PubChem (CID 6598165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).