iodanium 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium

C11H23IN2+2 — CID 160724520

IUPACiodanium 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium
SMILESCCCCCCC1=C[NH+](C)C(C)=N1.[IH2+]
InChIInChI=1S/C11H20N2.H2I/c1-4-5-6-7-8-11-9-13(3)10(2)12-11;/h9H,4-8H2,1-3H3;1H2/q;+1/p+1
InChIKeySBQUQZPFWQDQMZ-UHFFFAOYSA-O
MW310.22 g/mol
LogP-1.79
Rot. Bonds5

About iodanium 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium

iodanium 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium (PubChem CID 160724520) has the molecular formula C11H23IN2+2 and a molecular weight of 310.22 g/mol. Its IUPAC name is iodanium 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium.

Molecular Properties

Compound Nameiodanium 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium
PubChem CID160724520
Molecular FormulaC11H23IN2+2
Molecular Weight310.22 g/mol
Exact Mass310.09
IUPAC Nameiodanium 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium
SMILESCCCCCCC1=C[NH+](C)C(C)=N1.[IH2+]
InChIInChI=1S/C11H20N2.H2I/c1-4-5-6-7-8-11-9-13(3)10(2)12-11;/h9H,4-8H2,1-3H3;1H2/q;+1/p+1
InChIKeySBQUQZPFWQDQMZ-UHFFFAOYSA-O
XLogP-1.79
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 5-1.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-2-methyl-1H-imidazol-1-ium chloride
CID 21705671
1-hexyl-2,4-dimethyl-1H-imidazol-1-ium iodide
CID 66987741
1,2-dimethyl-4-(3-propyloctyl)-1H-imidazol-1-ium iodide
CID 67243333
4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide
CID 68807986
4-butyl-2-methyl-1H-imidazol-1-ium;phosphane;chloride
CID 88232948
4-hexyl-1-methyl-1H-imidazol-1-ium bromide
CID 118093699
1-butyl-4-hexyl-1H-imidazol-1-ium bromide
CID 118093706
N'-[7-(but-1-en-2-ylamino)heptyl]ethanimidamide
CID 132065856
4-hexyl-1,2-dimethyl-1H-imidazol-1-ium
CID 148547557
4-butyl-1,2-dimethyl-1H-imidazol-1-ium
CID 154065056
1-hexyl-2,4-dimethyl-1H-imidazol-1-ium
CID 154128990
2,4-dibutyl-1-methyl-1H-imidazol-1-ium
CID 158553687

Frequently Asked Questions

What is the IUPAC name of iodanium 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium?
The IUPAC name of iodanium 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium (CID 160724520) is iodanium 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium.
What is the SMILES notation for iodanium 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium?
The canonical SMILES for iodanium 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium is CCCCCCC1=C[NH+](C)C(C)=N1.[IH2+].
What is the InChIKey of iodanium 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium?
The InChIKey is SBQUQZPFWQDQMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2.H2I/c1-4-5-6-7-8-11-9-13(3)10(2)12-11;/h9H,4-8H2,1-3H3;1H2/q;+1/p+1.
What are the key properties of iodanium 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium?
iodanium 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium has a molecular weight of 310.22 g/mol, XLogP of -1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iodanium 4-hexyl-1,2-dimethyl-1H-imidazol-1-ium is sourced from PubChem (CID 160724520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).