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

C11H18IN3O — CID 43145419

IUPACazepan-1-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide
SMILESC[n+]1ccn(C(=O)N2CCCCCC2)c1.[I-]
InChIInChI=1S/C11H18N3O.HI/c1-12-8-9-14(10-12)11(15)13-6-4-2-3-5-7-13;/h8-10H,2-7H2,1H3;1H/q+1;/p-1
InChIKeyTZHKJSAXUYBDIE-UHFFFAOYSA-M
MW335.19 g/mol
LogP-1.84
Rot. Bonds

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

azepan-1-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide (PubChem CID 43145419) has the molecular formula C11H18IN3O and a molecular weight of 335.19 g/mol. Its IUPAC name is azepan-1-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide.

Molecular Properties

Compound Nameazepan-1-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide
PubChem CID43145419
Molecular FormulaC11H18IN3O
Molecular Weight335.19 g/mol
Exact Mass335.05
IUPAC Nameazepan-1-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide
SMILESC[n+]1ccn(C(=O)N2CCCCCC2)c1.[I-]
InChIInChI=1S/C11H18N3O.HI/c1-12-8-9-14(10-12)11(15)13-6-4-2-3-5-7-13;/h8-10H,2-7H2,1H3;1H/q+1;/p-1
InChIKeyTZHKJSAXUYBDIE-UHFFFAOYSA-M
XLogP-1.84
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 5-1.84
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

1-Pentyl-1H-imidazole
CID 529334
1-Dodecylimidazole
CID 78002
1-Hexyl-3-methylimidazolium chloride
CID 2734163
1-Hexyl-3-methylimidazolium Iodide
CID 12036651
1-nonyl-1H-imidazole
CID 193906
1H-Imidazole, 1-hexyl-
CID 3015660
1-Hexyl-3-methylimidazolium bromide
CID 2734237
1-Dodecyl-3-methyl-1H-imidazol-3-ium iodide
CID 16211417
1-Decylimidazole
CID 93164
1-Butyrylimidazole
CID 643404
1-Heptyl-1H-imidazole
CID 186669
1-Methyl-3-octylimidazolium
CID 2734224

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide?
The IUPAC name of azepan-1-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide (CID 43145419) is azepan-1-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide.
What is the SMILES notation for azepan-1-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide?
The canonical SMILES for azepan-1-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide is C[n+]1ccn(C(=O)N2CCCCCC2)c1.[I-].
What is the InChIKey of azepan-1-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide?
The InChIKey is TZHKJSAXUYBDIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N3O.HI/c1-12-8-9-14(10-12)11(15)13-6-4-2-3-5-7-13;/h8-10H,2-7H2,1H3;1H/q+1;/p-1.
What are the key properties of azepan-1-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide?
azepan-1-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide has a molecular weight of 335.19 g/mol, XLogP of -1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(3-methylimidazol-3-ium-1-yl)methanone iodide is sourced from PubChem (CID 43145419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).