3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine

C22H32N4+2 — CID 53298736

IUPAC3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine
SMILESC[N@@+]1(CC[N@+]2(C)CCC[C@H]2c2cccnc2)CCC[C@H]1c1cccnc1
InChIInChI=1S/C22H32N4/c1-25(13-5-9-21(25)19-7-3-11-23-17-19)15-16-26(2)14-6-10-22(26)20-8-4-12-24-18-20/h3-4,7-8,11-12,17-18,21-22H,5-6,9-10,13-16H2,1-2H3/q+2/t21-,22-,25-,26-/m0/s1
InChIKeyMJRIWDXWCJJQJG-JPMIEVGJSA-N
MW352.53 g/mol
LogP3.74
Rot. Bonds5

About 3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine

3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine (PubChem CID 53298736) has the molecular formula C22H32N4+2 and a molecular weight of 352.53 g/mol. Its IUPAC name is 3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine.

Molecular Properties

Compound Name3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine
PubChem CID53298736
Molecular FormulaC22H32N4+2
Molecular Weight352.53 g/mol
Exact Mass352.26
IUPAC Name3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine
SMILESC[N@@+]1(CC[N@+]2(C)CCC[C@H]2c2cccnc2)CCC[C@H]1c1cccnc1
InChIInChI=1S/C22H32N4/c1-25(13-5-9-21(25)19-7-3-11-23-17-19)15-16-26(2)14-6-10-22(26)20-8-4-12-24-18-20/h3-4,7-8,11-12,17-18,21-22H,5-6,9-10,13-16H2,1-2H3/q+2/t21-,22-,25-,26-/m0/s1
InChIKeyMJRIWDXWCJJQJG-JPMIEVGJSA-N
XLogP3.74
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 53.74
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

3-(1-methoxy-1-methylpyrrolidin-1-ium-2-yl)pyridine
CID 123680391
1,3,7-trimethyl-8-[(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)methyl]purine-2,6-dione
CID 153454337
3-[1-(2-chloro-3-methoxyphenyl)-1-methylpyrrolidin-1-ium-2-yl]pyridine
CID 123600659
1,1-dimethyl-5-pyridin-3-ylpyrrolidin-1-ium-2-one
CID 14767414
3-[(2S)-1-ethyl-1-methyl-3,6-dihydro-2H-pyridin-1-ium-2-yl]pyridine
CID 154957691
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl)oxyoxane-2-carboxylic acid
CID 91802206
N-[(2-pyridin-3-ylcyclobutyl)methyl]propan-2-amine
CID 81018367
3-(1-methylpyrrolidin-2-yl)pyridine;propane
CID 91386217
3-(1,1-dimethylpiperidin-1-ium-2-yl)pyridine;3-methyl-2,4,6-trinitrophenolate
CID 16637792
3-(2-methylcyclobutyl)pyridine
CID 174716389
3-(1-methyl(115N)azolidin-2-yl)pyridine
CID 11126596
hydron;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 158783488

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine?
The IUPAC name of 3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine (CID 53298736) is 3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine.
What is the SMILES notation for 3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine?
The canonical SMILES for 3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine is C[N@@+]1(CC[N@+]2(C)CCC[C@H]2c2cccnc2)CCC[C@H]1c1cccnc1.
What is the InChIKey of 3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine?
The InChIKey is MJRIWDXWCJJQJG-JPMIEVGJSA-N. The full InChI is InChI=1S/C22H32N4/c1-25(13-5-9-21(25)19-7-3-11-23-17-19)15-16-26(2)14-6-10-22(26)20-8-4-12-24-18-20/h3-4,7-8,11-12,17-18,21-22H,5-6,9-10,13-16H2,1-2H3/q+2/t21-,22-,25-,26-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine?
3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine has a molecular weight of 352.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-methyl-1-[2-[(1S,2S)-1-methyl-2-pyridin-3-ylpyrrolidin-1-ium-1-yl]ethyl]pyrrolidin-1-ium-2-yl]pyridine is sourced from PubChem (CID 53298736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).