1-cyclobutylimidazole;ethylcyclobutane;methane;molecular iodine;triiodide

C20H38I5N2- — CID 159627629

IUPAC1-cyclobutylimidazole;ethylcyclobutane;methane;molecular iodine;triiodide
SMILESC.CCC1CCC1.CCC1CCC1.II.I[I-]I.c1cn(C2CCC2)cn1
InChIInChI=1S/C7H10N2.2C6H12.CH4.I3.I2/c1-2-7(3-1)9-5-4-8-6-9;2*1-2-6-4-3-5-6;;1-3-2;1-2/h4-7H,1-3H2;2*6H,2-5H2,1H3;1H4;;/q;;;;-1;
InChIKeyKPYQAADHHJPELJ-UHFFFAOYSA-N
MW941.06 g/mol
LogP7.18
Rot. Bonds3

About 1-cyclobutylimidazole;ethylcyclobutane;methane;molecular iodine;triiodide

1-cyclobutylimidazole;ethylcyclobutane;methane;molecular iodine;triiodide (PubChem CID 159627629) has the molecular formula C20H38I5N2- and a molecular weight of 941.06 g/mol. Its IUPAC name is 1-cyclobutylimidazole;ethylcyclobutane;methane;molecular iodine;triiodide.

Molecular Properties

Compound Name1-cyclobutylimidazole;ethylcyclobutane;methane;molecular iodine;triiodide
PubChem CID159627629
Molecular FormulaC20H38I5N2-
Molecular Weight941.06 g/mol
Exact Mass940.83
IUPAC Name1-cyclobutylimidazole;ethylcyclobutane;methane;molecular iodine;triiodide
SMILESC.CCC1CCC1.CCC1CCC1.II.I[I-]I.c1cn(C2CCC2)cn1
InChIInChI=1S/C7H10N2.2C6H12.CH4.I3.I2/c1-2-7(3-1)9-5-4-8-6-9;2*1-2-6-4-3-5-6;;1-3-2;1-2/h4-7H,1-3H2;2*6H,2-5H2,1H3;1H4;;/q;;;;-1;
InChIKeyKPYQAADHHJPELJ-UHFFFAOYSA-N
XLogP7.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.06
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylcyclohexyl)imidazole
CID 64776117
1-cyclopentylimidazole;ethane;methanol
CID 144877752
4-imidazol-1-ylcyclohexan-1-amine
CID 62808161
1-[(3R)-3-methoxycyclohexyl]imidazole
CID 175222056
ethane;4-imidazol-1-ylpiperidine
CID 143122198
3-ethyl-9-imidazol-1-yl-3-azaspiro[5.5]undecane
CID 70846825
1-(2,2-dimethylpropyl)-4-imidazol-1-ylpiperidine
CID 58877698
ethylcyclopentane;methane
CID 143390575
4-imidazol-1-yl-1-methylpiperidine;4-imidazol-1-ylpiperidine
CID 161369180
1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]imidazole
CID 126638711
1-(azetidin-3-yl)imidazole
CID 22007463
4-imidazol-1-ylpiperidine-1-carbaldehyde
CID 56980966

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutylimidazole;ethylcyclobutane;methane;molecular iodine;triiodide?
The IUPAC name of 1-cyclobutylimidazole;ethylcyclobutane;methane;molecular iodine;triiodide (CID 159627629) is 1-cyclobutylimidazole;ethylcyclobutane;methane;molecular iodine;triiodide.
What is the SMILES notation for 1-cyclobutylimidazole;ethylcyclobutane;methane;molecular iodine;triiodide?
The canonical SMILES for 1-cyclobutylimidazole;ethylcyclobutane;methane;molecular iodine;triiodide is C.CCC1CCC1.CCC1CCC1.II.I[I-]I.c1cn(C2CCC2)cn1.
What is the InChIKey of 1-cyclobutylimidazole;ethylcyclobutane;methane;molecular iodine;triiodide?
The InChIKey is KPYQAADHHJPELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.2C6H12.CH4.I3.I2/c1-2-7(3-1)9-5-4-8-6-9;2*1-2-6-4-3-5-6;;1-3-2;1-2/h4-7H,1-3H2;2*6H,2-5H2,1H3;1H4;;/q;;;;-1;.
What are the key properties of 1-cyclobutylimidazole;ethylcyclobutane;methane;molecular iodine;triiodide?
1-cyclobutylimidazole;ethylcyclobutane;methane;molecular iodine;triiodide has a molecular weight of 941.06 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutylimidazole;ethylcyclobutane;methane;molecular iodine;triiodide is sourced from PubChem (CID 159627629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).