(3R)-1-methyl-3-[(2S)-pyrrolidin-1-ium-2-yl]piperidin-1-ium

C10H22N2+2 — CID 7047980

IUPAC(3R)-1-methyl-3-[(2S)-pyrrolidin-1-ium-2-yl]piperidin-1-ium
SMILESC[NH+]1CCC[C@@H]([C@@H]2CCC[NH2+]2)C1
InChIInChI=1S/C10H20N2/c1-12-7-3-4-9(8-12)10-5-2-6-11-10/h9-11H,2-8H2,1H3/p+2/t9-,10+/m1/s1
InChIKeyDUVQFTFUAMXIGS-ZJUUUORDSA-P
MW170.30 g/mol
LogP-1.36
Rot. Bonds1

About (3R)-1-methyl-3-[(2S)-pyrrolidin-1-ium-2-yl]piperidin-1-ium

(3R)-1-methyl-3-[(2S)-pyrrolidin-1-ium-2-yl]piperidin-1-ium (PubChem CID 7047980) has the molecular formula C10H22N2+2 and a molecular weight of 170.30 g/mol. Its IUPAC name is (3R)-1-methyl-3-[(2S)-pyrrolidin-1-ium-2-yl]piperidin-1-ium.

Molecular Properties

Compound Name(3R)-1-methyl-3-[(2S)-pyrrolidin-1-ium-2-yl]piperidin-1-ium
PubChem CID7047980
Molecular FormulaC10H22N2+2
Molecular Weight170.30 g/mol
Exact Mass170.18
IUPAC Name(3R)-1-methyl-3-[(2S)-pyrrolidin-1-ium-2-yl]piperidin-1-ium
SMILESC[NH+]1CCC[C@@H]([C@@H]2CCC[NH2+]2)C1
InChIInChI=1S/C10H20N2/c1-12-7-3-4-9(8-12)10-5-2-6-11-10/h9-11H,2-8H2,1H3/p+2/t9-,10+/m1/s1
InChIKeyDUVQFTFUAMXIGS-ZJUUUORDSA-P
XLogP-1.36
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-1-ium
CID 7431640
(2R)-2-cyclobutylpyrrolidin-1-ium
CID 7047976
2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium
CID 154339362
[(3R)-1-methylpiperidin-1-ium-3-yl]azanium
CID 7446916
1-methyl-3-(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)piperidin-1-ium
CID 163146428
1-methyl-3-[(1S,2S,5R,6R,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]piperidin-1-ium
CID 163181474
(4aS,8S,8aR)-8-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium
CID 23277963
(4aS,6R,8aR)-6-bromo-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium
CID 7164444
1-methylpyrrolidin-1-ium;bromide;chloride
CID 158151207
(2S)-2-methylpyrrolidin-1-ium
CID 6999701
(1S,8aR)-1-cyclohexyl-2,3,4,5,6,7,8,8a-octahydro-1H-pyrrolo[1,2-a]pyrazine-2,5-diium
CID 7079696
2,3-dimethylpiperidin-1-ium
CID 78435745

Frequently Asked Questions

What is the IUPAC name of (3R)-1-methyl-3-[(2S)-pyrrolidin-1-ium-2-yl]piperidin-1-ium?
The IUPAC name of (3R)-1-methyl-3-[(2S)-pyrrolidin-1-ium-2-yl]piperidin-1-ium (CID 7047980) is (3R)-1-methyl-3-[(2S)-pyrrolidin-1-ium-2-yl]piperidin-1-ium.
What is the SMILES notation for (3R)-1-methyl-3-[(2S)-pyrrolidin-1-ium-2-yl]piperidin-1-ium?
The canonical SMILES for (3R)-1-methyl-3-[(2S)-pyrrolidin-1-ium-2-yl]piperidin-1-ium is C[NH+]1CCC[C@@H]([C@@H]2CCC[NH2+]2)C1.
What is the InChIKey of (3R)-1-methyl-3-[(2S)-pyrrolidin-1-ium-2-yl]piperidin-1-ium?
The InChIKey is DUVQFTFUAMXIGS-ZJUUUORDSA-P. The full InChI is InChI=1S/C10H20N2/c1-12-7-3-4-9(8-12)10-5-2-6-11-10/h9-11H,2-8H2,1H3/p+2/t9-,10+/m1/s1.
What are the key properties of (3R)-1-methyl-3-[(2S)-pyrrolidin-1-ium-2-yl]piperidin-1-ium?
(3R)-1-methyl-3-[(2S)-pyrrolidin-1-ium-2-yl]piperidin-1-ium has a molecular weight of 170.30 g/mol, XLogP of -1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methyl-3-[(2S)-pyrrolidin-1-ium-2-yl]piperidin-1-ium is sourced from PubChem (CID 7047980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).