3-heptan-2-yl-1H-imidazol-3-ium iodide

C10H19IN2 — CID 67047380

IUPAC3-heptan-2-yl-1H-imidazol-3-ium iodide
SMILESCCCCCC(C)[n+]1cc[nH]c1.[I-]
InChIInChI=1S/C10H18N2.HI/c1-3-4-5-6-10(2)12-8-7-11-9-12;/h7-10H,3-6H2,1-2H3;1H
InChIKeyWLLYCCKDWZFEJD-UHFFFAOYSA-N
MW294.18 g/mol
LogP-0.55
Rot. Bonds5

About 3-heptan-2-yl-1H-imidazol-3-ium iodide

3-heptan-2-yl-1H-imidazol-3-ium iodide (PubChem CID 67047380) has the molecular formula C10H19IN2 and a molecular weight of 294.18 g/mol. Its IUPAC name is 3-heptan-2-yl-1H-imidazol-3-ium iodide.

Molecular Properties

Compound Name3-heptan-2-yl-1H-imidazol-3-ium iodide
PubChem CID67047380
Molecular FormulaC10H19IN2
Molecular Weight294.18 g/mol
Exact Mass294.06
IUPAC Name3-heptan-2-yl-1H-imidazol-3-ium iodide
SMILESCCCCCC(C)[n+]1cc[nH]c1.[I-]
InChIInChI=1S/C10H18N2.HI/c1-3-4-5-6-10(2)12-8-7-11-9-12;/h7-10H,3-6H2,1-2H3;1H
InChIKeyWLLYCCKDWZFEJD-UHFFFAOYSA-N
XLogP-0.55
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-heptan-2-yl-1H-imidazol-3-ium iodide?
The IUPAC name of 3-heptan-2-yl-1H-imidazol-3-ium iodide (CID 67047380) is 3-heptan-2-yl-1H-imidazol-3-ium iodide.
What is the SMILES notation for 3-heptan-2-yl-1H-imidazol-3-ium iodide?
The canonical SMILES for 3-heptan-2-yl-1H-imidazol-3-ium iodide is CCCCCC(C)[n+]1cc[nH]c1.[I-].
What is the InChIKey of 3-heptan-2-yl-1H-imidazol-3-ium iodide?
The InChIKey is WLLYCCKDWZFEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2.HI/c1-3-4-5-6-10(2)12-8-7-11-9-12;/h7-10H,3-6H2,1-2H3;1H.
What are the key properties of 3-heptan-2-yl-1H-imidazol-3-ium iodide?
3-heptan-2-yl-1H-imidazol-3-ium iodide has a molecular weight of 294.18 g/mol, XLogP of -0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-2-yl-1H-imidazol-3-ium iodide is sourced from PubChem (CID 67047380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).