3-(2-methylheptan-2-yl)-1H-imidazol-3-ium iodide

C11H21IN2 — CID 68937237

IUPAC3-(2-methylheptan-2-yl)-1H-imidazol-3-ium iodide
SMILESCCCCCC(C)(C)[n+]1cc[nH]c1.[I-]
InChIInChI=1S/C11H20N2.HI/c1-4-5-6-7-11(2,3)13-9-8-12-10-13;/h8-10H,4-7H2,1-3H3;1H
InChIKeyGYQJPBSCZFJAPZ-UHFFFAOYSA-N
MW308.21 g/mol
LogP-0.38
Rot. Bonds5

About 3-(2-methylheptan-2-yl)-1H-imidazol-3-ium iodide

3-(2-methylheptan-2-yl)-1H-imidazol-3-ium iodide (PubChem CID 68937237) has the molecular formula C11H21IN2 and a molecular weight of 308.21 g/mol. Its IUPAC name is 3-(2-methylheptan-2-yl)-1H-imidazol-3-ium iodide.

Molecular Properties

Compound Name3-(2-methylheptan-2-yl)-1H-imidazol-3-ium iodide
PubChem CID68937237
Molecular FormulaC11H21IN2
Molecular Weight308.21 g/mol
Exact Mass308.07
IUPAC Name3-(2-methylheptan-2-yl)-1H-imidazol-3-ium iodide
SMILESCCCCCC(C)(C)[n+]1cc[nH]c1.[I-]
InChIInChI=1S/C11H20N2.HI/c1-4-5-6-7-11(2,3)13-9-8-12-10-13;/h8-10H,4-7H2,1-3H3;1H
InChIKeyGYQJPBSCZFJAPZ-UHFFFAOYSA-N
XLogP-0.38
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 5-0.38
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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Related Compounds

2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium
CID 166514816
3-hexadecyl-1H-imidazol-3-ium bromide
CID 66717877
3-undec-1-enyl-1H-imidazol-3-ium
CID 172745963
7-methylhexadecan-7-ylsilane
CID 173411878
3-[2-ethyl-2-(1H-imidazol-3-ium-3-yl)butyl]-1H-imidazol-3-ium
CID 122673038
2,2-dimethylnonadecane;oxosilane
CID 158610214
3-decyl-1H-imidazol-3-ium tetrafluoroborate
CID 154630009
azane;2,2-dimethylundecane
CID 172735807
2,2-dimethylundecane;hydrobromide
CID 172814192
1-(19-tetradecylheptatriacontan-19-yl)pyridin-1-ium
CID 69396951
9-bromo-9-methylhenicosane
CID 155906452
13-methylheptacosan-13-ol
CID 87343529

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylheptan-2-yl)-1H-imidazol-3-ium iodide?
The IUPAC name of 3-(2-methylheptan-2-yl)-1H-imidazol-3-ium iodide (CID 68937237) is 3-(2-methylheptan-2-yl)-1H-imidazol-3-ium iodide.
What is the SMILES notation for 3-(2-methylheptan-2-yl)-1H-imidazol-3-ium iodide?
The canonical SMILES for 3-(2-methylheptan-2-yl)-1H-imidazol-3-ium iodide is CCCCCC(C)(C)[n+]1cc[nH]c1.[I-].
What is the InChIKey of 3-(2-methylheptan-2-yl)-1H-imidazol-3-ium iodide?
The InChIKey is GYQJPBSCZFJAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2.HI/c1-4-5-6-7-11(2,3)13-9-8-12-10-13;/h8-10H,4-7H2,1-3H3;1H.
What are the key properties of 3-(2-methylheptan-2-yl)-1H-imidazol-3-ium iodide?
3-(2-methylheptan-2-yl)-1H-imidazol-3-ium iodide has a molecular weight of 308.21 g/mol, XLogP of -0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylheptan-2-yl)-1H-imidazol-3-ium iodide is sourced from PubChem (CID 68937237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).