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

C12H21IN2 — CID 146657854

IUPAC1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide
SMILESC[N+]1=CC=C(N2CCCC2)CC1(C)C.[I-]
InChIInChI=1S/C12H21N2.HI/c1-12(2)10-11(6-9-13(12)3)14-7-4-5-8-14;/h6,9H,4-5,7-8,10H2,1-3H3;1H/q+1;/p-1
InChIKeyCIVQOKSNDDERRF-UHFFFAOYSA-M
MW320.22 g/mol
LogP-1.13
Rot. Bonds1

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

1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide (PubChem CID 146657854) has the molecular formula C12H21IN2 and a molecular weight of 320.22 g/mol. Its IUPAC name is 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide.

Molecular Properties

Compound Name1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide
PubChem CID146657854
Molecular FormulaC12H21IN2
Molecular Weight320.22 g/mol
Exact Mass320.07
IUPAC Name1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide
SMILESC[N+]1=CC=C(N2CCCC2)CC1(C)C.[I-]
InChIInChI=1S/C12H21N2.HI/c1-12(2)10-11(6-9-13(12)3)14-7-4-5-8-14;/h6,9H,4-5,7-8,10H2,1-3H3;1H/q+1;/p-1
InChIKeyCIVQOKSNDDERRF-UHFFFAOYSA-M
XLogP-1.13
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 5-1.13
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 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide?
The IUPAC name of 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide (CID 146657854) is 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide.
What is the SMILES notation for 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide?
The canonical SMILES for 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide is C[N+]1=CC=C(N2CCCC2)CC1(C)C.[I-].
What is the InChIKey of 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide?
The InChIKey is CIVQOKSNDDERRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21N2.HI/c1-12(2)10-11(6-9-13(12)3)14-7-4-5-8-14;/h6,9H,4-5,7-8,10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide?
1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide has a molecular weight of 320.22 g/mol, XLogP of -1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trimethyl-4-pyrrolidin-1-yl-3H-pyridin-1-ium iodide is sourced from PubChem (CID 146657854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).