3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one

C21H40N4O2+2 — CID 56843919

IUPAC3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one
SMILESC[N+]1(CCC(=O)N2CCN(C(=O)C[N+]3(C)CCCCC3)CC2)CCCCC1
InChIInChI=1S/C21H40N4O2/c1-24(14-5-3-6-15-24)18-9-20(26)22-10-12-23(13-11-22)21(27)19-25(2)16-7-4-8-17-25/h3-19H2,1-2H3/q+2
InChIKeyDYLSSUNREBFXII-UHFFFAOYSA-N
MW380.58 g/mol
LogP1.31
Rot. Bonds5

About 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one

3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one (PubChem CID 56843919) has the molecular formula C21H40N4O2+2 and a molecular weight of 380.58 g/mol. Its IUPAC name is 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one
PubChem CID56843919
Molecular FormulaC21H40N4O2+2
Molecular Weight380.58 g/mol
Exact Mass380.31
IUPAC Name3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one
SMILESC[N+]1(CCC(=O)N2CCN(C(=O)C[N+]3(C)CCCCC3)CC2)CCCCC1
InChIInChI=1S/C21H40N4O2/c1-24(14-5-3-6-15-24)18-9-20(26)22-10-12-23(13-11-22)21(27)19-25(2)16-7-4-8-17-25/h3-19H2,1-2H3/q+2
InChIKeyDYLSSUNREBFXII-UHFFFAOYSA-N
XLogP1.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 51.31
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

Piperidinium, 1,1'-(1,4-piperazinediylbis(carbonylethylene))bis(1-methyl-, diiodide
CID 121176
Piperidinium, 1,1'-(1,4-piperazinediylbis(carbonylethylidene))bis(1-methyl-, diiodide
CID 121528
Piperidinium, 1,1'-(1,4-piperazinediylbis(carbonylethylene))bis(1-ethyl, dibromide
CID 199463
Piperazine, 1-(1-oxo-3-(1-piperidinyl)propyl)-4-(1-piperidinylacetyl)-, dihydrochloride
CID 3021272
Piperazine, 1-(1-oxo-2-(1-piperidinyl)propyl)-4-(1-oxo-3-(1-piperidinyl)propyl)-, dihydrochloride
CID 24842221
Piperidinium, 1-methyl-1-(3-(4-((1-methylpiperidinio)acetyl)-1-piperazinyl)-3-oxopropyl)-, diiodide
CID 56843918
1,2,3-Tri(piperidin-1-yl)butan-1-one
CID 246948
2-Piperidin-1-yl-1-[4-(2-piperidin-1-yl-acetyl)-piperazin-1-yl]-ethanone
CID 265942
3,6-Bis(piperidin-1-ylmethyl)piperazine-2,5-dione
CID 320052
2-(2-Methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone
CID 3226817
1-(2,6-Dimethylpiperidin-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 3229542
1-Piperidin-1-yl-2-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 3229558

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one (CID 56843919) is 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one is C[N+]1(CCC(=O)N2CCN(C(=O)C[N+]3(C)CCCCC3)CC2)CCCCC1.
What is the InChIKey of 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one?
The InChIKey is DYLSSUNREBFXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O2/c1-24(14-5-3-6-15-24)18-9-20(26)22-10-12-23(13-11-22)21(27)19-25(2)16-7-4-8-17-25/h3-19H2,1-2H3/q+2.
What are the key properties of 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one?
3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one has a molecular weight of 380.58 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-1-ium-1-yl)-1-[4-[2-(1-methylpiperidin-1-ium-1-yl)acetyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 56843919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).