1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone

C14H29N3O+2 — CID 7436777

IUPAC1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)C[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C14H27N3O/c1-12-5-4-6-13(2)17(12)14(18)11-16-9-7-15(3)8-10-16/h12-13H,4-11H2,1-3H3/p+2/t12-,13-/m0/s1
InChIKeyULCMUCMZJIMHJG-STQMWFEESA-P
MW255.41 g/mol
LogP-1.81
Rot. Bonds2

About 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone (PubChem CID 7436777) has the molecular formula C14H29N3O+2 and a molecular weight of 255.41 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone
PubChem CID7436777
Molecular FormulaC14H29N3O+2
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)C[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C14H27N3O/c1-12-5-4-6-13(2)17(12)14(18)11-16-9-7-15(3)8-10-16/h12-13H,4-11H2,1-3H3/p+2/t12-,13-/m0/s1
InChIKeyULCMUCMZJIMHJG-STQMWFEESA-P
XLogP-1.81
TPSA29.19 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone (CID 7436777) is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone is C[C@H]1CCC[C@H](C)N1C(=O)C[NH+]1CC[NH+](C)CC1.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone?
The InChIKey is ULCMUCMZJIMHJG-STQMWFEESA-P. The full InChI is InChI=1S/C14H27N3O/c1-12-5-4-6-13(2)17(12)14(18)11-16-9-7-15(3)8-10-16/h12-13H,4-11H2,1-3H3/p+2/t12-,13-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone?
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone has a molecular weight of 255.41 g/mol, XLogP of -1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone is sourced from PubChem (CID 7436777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).