(3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide

C10H16IN3O2 — CID 103536551

IUPAC(3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
SMILESCOC1CCN(C(=O)n2cc[n+](C)c2)C1.[I-]
InChIInChI=1S/C10H16N3O2.HI/c1-11-5-6-13(8-11)10(14)12-4-3-9(7-12)15-2;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1
InChIKeyNPWNPWXWTYPFHX-UHFFFAOYSA-M
MW337.16 g/mol
LogP-2.99
Rot. Bonds1

About (3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide

(3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide (PubChem CID 103536551) has the molecular formula C10H16IN3O2 and a molecular weight of 337.16 g/mol. Its IUPAC name is (3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide.

Molecular Properties

Compound Name(3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
PubChem CID103536551
Molecular FormulaC10H16IN3O2
Molecular Weight337.16 g/mol
Exact Mass337.03
IUPAC Name(3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
SMILESCOC1CCN(C(=O)n2cc[n+](C)c2)C1.[I-]
InChIInChI=1S/C10H16N3O2.HI/c1-11-5-6-13(8-11)10(14)12-4-3-9(7-12)15-2;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1
InChIKeyNPWNPWXWTYPFHX-UHFFFAOYSA-M
XLogP-2.99
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 5-2.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
CID 43373153
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-methylimidazol-3-ium-1-yl)methanone
CID 43620619
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone
CID 43581824
[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone iodide
CID 90158723
1-(3-methoxypyrrolidin-1-yl)ethanone
CID 19039602
(3R)-3-methoxy-N-methylpyrrolidine-1-carboxamide
CID 130636410
methyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 58826696
methyl (3R)-3-methoxypyrrolidine-1-carboxylate
CID 123673110
2-amino-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 66564445
(2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone
CID 62124842
3-[1-(3-methoxypyrrolidine-1-carbonyl)piperidin-3-yl]propanoic acid
CID 103536351
(3-methoxypyrrolidin-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 126752724

Frequently Asked Questions

What is the IUPAC name of (3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide?
The IUPAC name of (3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide (CID 103536551) is (3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide.
What is the SMILES notation for (3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide?
The canonical SMILES for (3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide is COC1CCN(C(=O)n2cc[n+](C)c2)C1.[I-].
What is the InChIKey of (3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide?
The InChIKey is NPWNPWXWTYPFHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N3O2.HI/c1-11-5-6-13(8-11)10(14)12-4-3-9(7-12)15-2;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide?
(3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide has a molecular weight of 337.16 g/mol, XLogP of -2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide is sourced from PubChem (CID 103536551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).