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

C10H16IN3O — CID 61227012

IUPAC(3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide
SMILESCC1CCN(C(=O)n2cc[n+](C)c2)C1.[I-]
InChIInChI=1S/C10H16N3O.HI/c1-9-3-4-12(7-9)10(14)13-6-5-11(2)8-13;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1
InChIKeyKIGYBMOTIVLUTE-UHFFFAOYSA-M
MW321.16 g/mol
LogP-2.37
Rot. Bonds

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

(3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide (PubChem CID 61227012) has the molecular formula C10H16IN3O and a molecular weight of 321.16 g/mol. Its IUPAC name is (3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide.

Molecular Properties

Compound Name(3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide
PubChem CID61227012
Molecular FormulaC10H16IN3O
Molecular Weight321.16 g/mol
Exact Mass321.03
IUPAC Name(3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide
SMILESCC1CCN(C(=O)n2cc[n+](C)c2)C1.[I-]
InChIInChI=1S/C10H16N3O.HI/c1-9-3-4-12(7-9)10(14)13-6-5-11(2)8-13;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1
InChIKeyKIGYBMOTIVLUTE-UHFFFAOYSA-M
XLogP-2.37
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 5-2.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(3-methoxypyrrolidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
CID 103536551
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-methylimidazol-3-ium-1-yl)methanone
CID 43620619
(4-methoxypiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone iodide
CID 43373153
[3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
CID 64599444
(3-methylimidazol-3-ium-1-yl)-(4-propylpiperidin-1-yl)methanone
CID 62206116
(3-methylimidazol-3-ium-1-yl)-(2-methylpiperidin-1-yl)methanone iodide
CID 43145415
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone
CID 43581824
(2,3-dimethylpiperidin-1-yl)-(3-methylimidazol-3-ium-1-yl)methanone
CID 62124842
tert-butyl N-[[1-(3-methylimidazol-3-ium-1-carbonyl)piperidin-4-yl]methyl]carbamate
CID 59332940
(2,2-dimethylmorpholin-4-yl)-(3-methylimidazol-3-ium-1-yl)methanone
CID 43593134
(3-methylimidazol-3-ium-1-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39871302
azetidin-1-yl-(3-methylpyrrolidin-1-yl)methanone
CID 166738845

Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide?
The IUPAC name of (3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide (CID 61227012) is (3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide.
What is the SMILES notation for (3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide?
The canonical SMILES for (3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide is CC1CCN(C(=O)n2cc[n+](C)c2)C1.[I-].
What is the InChIKey of (3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide?
The InChIKey is KIGYBMOTIVLUTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N3O.HI/c1-9-3-4-12(7-9)10(14)13-6-5-11(2)8-13;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide?
(3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide has a molecular weight of 321.16 g/mol, XLogP of -2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-3-ium-1-yl)-(3-methylpyrrolidin-1-yl)methanone iodide is sourced from PubChem (CID 61227012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).