1-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium

C11H18N2+2 — CID 25203099

IUPAC1-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium
SMILESC[n+]1cccc([C@@H]2CCC[NH+]2C)c1
InChIInChI=1S/C11H17N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1/p+1/t11-/m0/s1
InChIKeyHIOROZIUERMMRQ-NSHDSACASA-O
MW178.28 g/mol
LogP-0.14
Rot. Bonds1

About 1-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium

1-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium (PubChem CID 25203099) has the molecular formula C11H18N2+2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium
PubChem CID25203099
Molecular FormulaC11H18N2+2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name1-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium
SMILESC[n+]1cccc([C@@H]2CCC[NH+]2C)c1
InChIInChI=1S/C11H17N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1/p+1/t11-/m0/s1
InChIKeyHIOROZIUERMMRQ-NSHDSACASA-O
XLogP-0.14
TPSA8.32 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium?
The IUPAC name of 1-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium (CID 25203099) is 1-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium?
The canonical SMILES for 1-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium is C[n+]1cccc([C@@H]2CCC[NH+]2C)c1.
What is the InChIKey of 1-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium?
The InChIKey is HIOROZIUERMMRQ-NSHDSACASA-O. The full InChI is InChI=1S/C11H17N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1/p+1/t11-/m0/s1.
What are the key properties of 1-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium?
1-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium has a molecular weight of 178.28 g/mol, XLogP of -0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2S)-1-methylpyrrolidin-1-ium-2-yl]pyridin-1-ium is sourced from PubChem (CID 25203099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).