1,1-dimethyl-2-propylimidazol-1-ium iodide

C8H15IN2 — CID 23451453

IUPAC1,1-dimethyl-2-propylimidazol-1-ium iodide
SMILESCCCC1=NC=C[N+]1(C)C.[I-]
InChIInChI=1S/C8H15N2.HI/c1-4-5-8-9-6-7-10(8,2)3;/h6-7H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyBDQHPDLUHBEJEB-UHFFFAOYSA-M
MW266.13 g/mol
LogP-1.25
Rot. Bonds2

About 1,1-dimethyl-2-propylimidazol-1-ium iodide

1,1-dimethyl-2-propylimidazol-1-ium iodide (PubChem CID 23451453) has the molecular formula C8H15IN2 and a molecular weight of 266.13 g/mol. Its IUPAC name is 1,1-dimethyl-2-propylimidazol-1-ium iodide.

Molecular Properties

Compound Name1,1-dimethyl-2-propylimidazol-1-ium iodide
PubChem CID23451453
Molecular FormulaC8H15IN2
Molecular Weight266.13 g/mol
Exact Mass266.03
IUPAC Name1,1-dimethyl-2-propylimidazol-1-ium iodide
SMILESCCCC1=NC=C[N+]1(C)C.[I-]
InChIInChI=1S/C8H15N2.HI/c1-4-5-8-9-6-7-10(8,2)3;/h6-7H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyBDQHPDLUHBEJEB-UHFFFAOYSA-M
XLogP-1.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 5-1.25
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 1,1-dimethyl-2-propylimidazol-1-ium iodide?
The IUPAC name of 1,1-dimethyl-2-propylimidazol-1-ium iodide (CID 23451453) is 1,1-dimethyl-2-propylimidazol-1-ium iodide.
What is the SMILES notation for 1,1-dimethyl-2-propylimidazol-1-ium iodide?
The canonical SMILES for 1,1-dimethyl-2-propylimidazol-1-ium iodide is CCCC1=NC=C[N+]1(C)C.[I-].
What is the InChIKey of 1,1-dimethyl-2-propylimidazol-1-ium iodide?
The InChIKey is BDQHPDLUHBEJEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.HI/c1-4-5-8-9-6-7-10(8,2)3;/h6-7H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethyl-2-propylimidazol-1-ium iodide?
1,1-dimethyl-2-propylimidazol-1-ium iodide has a molecular weight of 266.13 g/mol, XLogP of -1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-propylimidazol-1-ium iodide is sourced from PubChem (CID 23451453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).