1-ethyl-4-pyrrolidin-1-ylpyridin-1-ium iodide

C11H17IN2 — CID 44887312

IUPAC1-ethyl-4-pyrrolidin-1-ylpyridin-1-ium iodide
SMILESCC[n+]1ccc(N2CCCC2)cc1.[I-]
InChIInChI=1S/C11H17N2.HI/c1-2-12-9-5-11(6-10-12)13-7-3-4-8-13;/h5-6,9-10H,2-4,7-8H2,1H3;1H/q+1;/p-1
InChIKeySIPOHYMEDWQNQF-UHFFFAOYSA-M
MW304.18 g/mol
LogP-1.40
Rot. Bonds2

About 1-ethyl-4-pyrrolidin-1-ylpyridin-1-ium iodide

1-ethyl-4-pyrrolidin-1-ylpyridin-1-ium iodide (PubChem CID 44887312) has the molecular formula C11H17IN2 and a molecular weight of 304.18 g/mol. Its IUPAC name is 1-ethyl-4-pyrrolidin-1-ylpyridin-1-ium iodide.

Molecular Properties

Compound Name1-ethyl-4-pyrrolidin-1-ylpyridin-1-ium iodide
PubChem CID44887312
Molecular FormulaC11H17IN2
Molecular Weight304.18 g/mol
Exact Mass304.04
IUPAC Name1-ethyl-4-pyrrolidin-1-ylpyridin-1-ium iodide
SMILESCC[n+]1ccc(N2CCCC2)cc1.[I-]
InChIInChI=1S/C11H17N2.HI/c1-2-12-9-5-11(6-10-12)13-7-3-4-8-13;/h5-6,9-10H,2-4,7-8H2,1H3;1H/q+1;/p-1
InChIKeySIPOHYMEDWQNQF-UHFFFAOYSA-M
XLogP-1.40
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 5-1.40
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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Related Compounds

1-(2,2-dimethylpropyl)-4-piperidin-1-ylpyridin-1-ium
CID 66636932
1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide
CID 10078582
4-piperidin-1-yl-1-[[4-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
CID 11158130
4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
CID 10984774
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
4-pyrrolidin-1-yl-1-[[3-[3-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
CID 11331136
1-(4-pentan-3-ylphenyl)pyrrolidine
CID 168513845
1-methyl-4-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 71447202
1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 91995316
ethanamine;4-piperidin-1-ylpyridin-1-ium
CID 142565329
ethoxyethane;1-phenylpiperidine
CID 174883082
1-(4-pentan-3-ylphenyl)piperidine
CID 170127380

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-pyrrolidin-1-ylpyridin-1-ium iodide?
The IUPAC name of 1-ethyl-4-pyrrolidin-1-ylpyridin-1-ium iodide (CID 44887312) is 1-ethyl-4-pyrrolidin-1-ylpyridin-1-ium iodide.
What is the SMILES notation for 1-ethyl-4-pyrrolidin-1-ylpyridin-1-ium iodide?
The canonical SMILES for 1-ethyl-4-pyrrolidin-1-ylpyridin-1-ium iodide is CC[n+]1ccc(N2CCCC2)cc1.[I-].
What is the InChIKey of 1-ethyl-4-pyrrolidin-1-ylpyridin-1-ium iodide?
The InChIKey is SIPOHYMEDWQNQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17N2.HI/c1-2-12-9-5-11(6-10-12)13-7-3-4-8-13;/h5-6,9-10H,2-4,7-8H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-4-pyrrolidin-1-ylpyridin-1-ium iodide?
1-ethyl-4-pyrrolidin-1-ylpyridin-1-ium iodide has a molecular weight of 304.18 g/mol, XLogP of -1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-pyrrolidin-1-ylpyridin-1-ium iodide is sourced from PubChem (CID 44887312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).