(2S,5S)-1-[[(2S,5S)-2,5-dimethylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dimethylpyrrolidine

C13H25N2+ — CID 58273084

IUPAC(2S,5S)-1-[[(2S,5S)-2,5-dimethylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dimethylpyrrolidine
SMILESC[C@H]1CC[C@H](C)N1C=[N+]1[C@@H](C)CC[C@@H]1C
InChIInChI=1S/C13H25N2/c1-10-5-6-11(2)14(10)9-15-12(3)7-8-13(15)4/h9-13H,5-8H2,1-4H3/q+1/t10-,11-,12-,13-/m0/s1
InChIKeyKGRQPOBWGCJTHJ-CYDGBPFRSA-N
MW209.36 g/mol
LogP2.47
Rot. Bonds1

About (2S,5S)-1-[[(2S,5S)-2,5-dimethylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dimethylpyrrolidine

(2S,5S)-1-[[(2S,5S)-2,5-dimethylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dimethylpyrrolidine (PubChem CID 58273084) has the molecular formula C13H25N2+ and a molecular weight of 209.36 g/mol. Its IUPAC name is (2S,5S)-1-[[(2S,5S)-2,5-dimethylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dimethylpyrrolidine.

Molecular Properties

Compound Name(2S,5S)-1-[[(2S,5S)-2,5-dimethylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dimethylpyrrolidine
PubChem CID58273084
Molecular FormulaC13H25N2+
Molecular Weight209.36 g/mol
Exact Mass209.20
IUPAC Name(2S,5S)-1-[[(2S,5S)-2,5-dimethylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dimethylpyrrolidine
SMILESC[C@H]1CC[C@H](C)N1C=[N+]1[C@@H](C)CC[C@@H]1C
InChIInChI=1S/C13H25N2/c1-10-5-6-11(2)14(10)9-15-12(3)7-8-13(15)4/h9-13H,5-8H2,1-4H3/q+1/t10-,11-,12-,13-/m0/s1
InChIKeyKGRQPOBWGCJTHJ-CYDGBPFRSA-N
XLogP2.47
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[[(2S,5S)-2,5-dimethylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dimethylpyrrolidine?
The IUPAC name of (2S,5S)-1-[[(2S,5S)-2,5-dimethylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dimethylpyrrolidine (CID 58273084) is (2S,5S)-1-[[(2S,5S)-2,5-dimethylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dimethylpyrrolidine.
What is the SMILES notation for (2S,5S)-1-[[(2S,5S)-2,5-dimethylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dimethylpyrrolidine?
The canonical SMILES for (2S,5S)-1-[[(2S,5S)-2,5-dimethylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dimethylpyrrolidine is C[C@H]1CC[C@H](C)N1C=[N+]1[C@@H](C)CC[C@@H]1C.
What is the InChIKey of (2S,5S)-1-[[(2S,5S)-2,5-dimethylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dimethylpyrrolidine?
The InChIKey is KGRQPOBWGCJTHJ-CYDGBPFRSA-N. The full InChI is InChI=1S/C13H25N2/c1-10-5-6-11(2)14(10)9-15-12(3)7-8-13(15)4/h9-13H,5-8H2,1-4H3/q+1/t10-,11-,12-,13-/m0/s1.
What are the key properties of (2S,5S)-1-[[(2S,5S)-2,5-dimethylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dimethylpyrrolidine?
(2S,5S)-1-[[(2S,5S)-2,5-dimethylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dimethylpyrrolidine has a molecular weight of 209.36 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[[(2S,5S)-2,5-dimethylpyrrolidin-1-ium-1-ylidene]methyl]-2,5-dimethylpyrrolidine is sourced from PubChem (CID 58273084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).