(2S)-1,1-dimethyl-2-(5-methylfuran-2-yl)pyrrolidin-1-ium iodide

C11H18INO — CID 24894626

IUPAC(2S)-1,1-dimethyl-2-(5-methylfuran-2-yl)pyrrolidin-1-ium iodide
SMILESCc1ccc([C@@H]2CCC[N+]2(C)C)o1.[I-]
InChIInChI=1S/C11H18NO.HI/c1-9-6-7-11(13-9)10-5-4-8-12(10,2)3;/h6-7,10H,4-5,8H2,1-3H3;1H/q+1;/p-1/t10-;/m0./s1
InChIKeyKYIQLEVPUSNDHE-PPHPATTJSA-M
MW307.18 g/mol
LogP-0.50
Rot. Bonds1

About (2S)-1,1-dimethyl-2-(5-methylfuran-2-yl)pyrrolidin-1-ium iodide

(2S)-1,1-dimethyl-2-(5-methylfuran-2-yl)pyrrolidin-1-ium iodide (PubChem CID 24894626) has the molecular formula C11H18INO and a molecular weight of 307.18 g/mol. Its IUPAC name is (2S)-1,1-dimethyl-2-(5-methylfuran-2-yl)pyrrolidin-1-ium iodide.

Molecular Properties

Compound Name(2S)-1,1-dimethyl-2-(5-methylfuran-2-yl)pyrrolidin-1-ium iodide
PubChem CID24894626
Molecular FormulaC11H18INO
Molecular Weight307.18 g/mol
Exact Mass307.04
IUPAC Name(2S)-1,1-dimethyl-2-(5-methylfuran-2-yl)pyrrolidin-1-ium iodide
SMILESCc1ccc([C@@H]2CCC[N+]2(C)C)o1.[I-]
InChIInChI=1S/C11H18NO.HI/c1-9-6-7-11(13-9)10-5-4-8-12(10,2)3;/h6-7,10H,4-5,8H2,1-3H3;1H/q+1;/p-1/t10-;/m0./s1
InChIKeyKYIQLEVPUSNDHE-PPHPATTJSA-M
XLogP-0.50
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1-dimethyl-2-(5-methylfuran-2-yl)pyrrolidin-1-ium iodide?
The IUPAC name of (2S)-1,1-dimethyl-2-(5-methylfuran-2-yl)pyrrolidin-1-ium iodide (CID 24894626) is (2S)-1,1-dimethyl-2-(5-methylfuran-2-yl)pyrrolidin-1-ium iodide.
What is the SMILES notation for (2S)-1,1-dimethyl-2-(5-methylfuran-2-yl)pyrrolidin-1-ium iodide?
The canonical SMILES for (2S)-1,1-dimethyl-2-(5-methylfuran-2-yl)pyrrolidin-1-ium iodide is Cc1ccc([C@@H]2CCC[N+]2(C)C)o1.[I-].
What is the InChIKey of (2S)-1,1-dimethyl-2-(5-methylfuran-2-yl)pyrrolidin-1-ium iodide?
The InChIKey is KYIQLEVPUSNDHE-PPHPATTJSA-M. The full InChI is InChI=1S/C11H18NO.HI/c1-9-6-7-11(13-9)10-5-4-8-12(10,2)3;/h6-7,10H,4-5,8H2,1-3H3;1H/q+1;/p-1/t10-;/m0./s1.
What are the key properties of (2S)-1,1-dimethyl-2-(5-methylfuran-2-yl)pyrrolidin-1-ium iodide?
(2S)-1,1-dimethyl-2-(5-methylfuran-2-yl)pyrrolidin-1-ium iodide has a molecular weight of 307.18 g/mol, XLogP of -0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1-dimethyl-2-(5-methylfuran-2-yl)pyrrolidin-1-ium iodide is sourced from PubChem (CID 24894626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).