3-benzyl-1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide

C19H27IN2 — CID 146657817

IUPAC3-benzyl-1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide
SMILESC[N+]1=CC=C(N2CCCC2)C(Cc2ccccc2)C1(C)C.[I-]
InChIInChI=1S/C19H27N2.HI/c1-19(2)17(15-16-9-5-4-6-10-16)18(11-14-20(19)3)21-12-7-8-13-21;/h4-6,9-11,14,17H,7-8,12-13,15H2,1-3H3;1H/q+1;/p-1
InChIKeyRZYGXRGTRDKDME-UHFFFAOYSA-M
MW410.34 g/mol
LogP0.33
Rot. Bonds3

About 3-benzyl-1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide

3-benzyl-1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide (PubChem CID 146657817) has the molecular formula C19H27IN2 and a molecular weight of 410.34 g/mol. Its IUPAC name is 3-benzyl-1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide.

Molecular Properties

Compound Name3-benzyl-1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide
PubChem CID146657817
Molecular FormulaC19H27IN2
Molecular Weight410.34 g/mol
Exact Mass410.12
IUPAC Name3-benzyl-1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide
SMILESC[N+]1=CC=C(N2CCCC2)C(Cc2ccccc2)C1(C)C.[I-]
InChIInChI=1S/C19H27N2.HI/c1-19(2)17(15-16-9-5-4-6-10-16)18(11-14-20(19)3)21-12-7-8-13-21;/h4-6,9-11,14,17H,7-8,12-13,15H2,1-3H3;1H/q+1;/p-1
InChIKeyRZYGXRGTRDKDME-UHFFFAOYSA-M
XLogP0.33
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide?
The IUPAC name of 3-benzyl-1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide (CID 146657817) is 3-benzyl-1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide.
What is the SMILES notation for 3-benzyl-1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide?
The canonical SMILES for 3-benzyl-1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide is C[N+]1=CC=C(N2CCCC2)C(Cc2ccccc2)C1(C)C.[I-].
What is the InChIKey of 3-benzyl-1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide?
The InChIKey is RZYGXRGTRDKDME-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H27N2.HI/c1-19(2)17(15-16-9-5-4-6-10-16)18(11-14-20(19)3)21-12-7-8-13-21;/h4-6,9-11,14,17H,7-8,12-13,15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-benzyl-1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide?
3-benzyl-1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide has a molecular weight of 410.34 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide is sourced from PubChem (CID 146657817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).