3-methyl-2-nonyl-4,5-dihydro-1H-imidazol-3-ium iodide

C13H27IN2 — CID 134893751

IUPAC3-methyl-2-nonyl-4,5-dihydro-1H-imidazol-3-ium iodide
SMILESCCCCCCCCCC1=[N+](C)CCN1.[I-]
InChIInChI=1S/C13H26N2.HI/c1-3-4-5-6-7-8-9-10-13-14-11-12-15(13)2;/h3-12H2,1-2H3;1H
InChIKeyWSJZUSMKYIWTAM-UHFFFAOYSA-N
MW338.28 g/mol
LogP-0.22
Rot. Bonds8

About 3-methyl-2-nonyl-4,5-dihydro-1H-imidazol-3-ium iodide

3-methyl-2-nonyl-4,5-dihydro-1H-imidazol-3-ium iodide (PubChem CID 134893751) has the molecular formula C13H27IN2 and a molecular weight of 338.28 g/mol. Its IUPAC name is 3-methyl-2-nonyl-4,5-dihydro-1H-imidazol-3-ium iodide.

Molecular Properties

Compound Name3-methyl-2-nonyl-4,5-dihydro-1H-imidazol-3-ium iodide
PubChem CID134893751
Molecular FormulaC13H27IN2
Molecular Weight338.28 g/mol
Exact Mass338.12
IUPAC Name3-methyl-2-nonyl-4,5-dihydro-1H-imidazol-3-ium iodide
SMILESCCCCCCCCCC1=[N+](C)CCN1.[I-]
InChIInChI=1S/C13H26N2.HI/c1-3-4-5-6-7-8-9-10-13-14-11-12-15(13)2;/h3-12H2,1-2H3;1H
InChIKeyWSJZUSMKYIWTAM-UHFFFAOYSA-N
XLogP-0.22
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 5-0.22
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Heptadecylimidazoline
CID 7744
2-Imidazoline, 2-octyl-
CID 25285
2-Butyl-2-imidazoline
CID 25284
2-Undecylimidazoline
CID 245858
1H-Imidazole, 2,2'-(1,12-dodecanediyl)bis[4,5-dihydro-
CID 10402914
4,5-Dihydro-2-pentyl-1H-imidazole
CID 12782
2-Heptadecyl-4,5-dihydro-1H-imidazole-1-ethanamine
CID 76374
2-Pentadecylimidazoline
CID 224765
2-Imidazoline, 2-tridecyl-
CID 30719
2-Imidazoline, 2-heptyl-
CID 31530
2-Imidazoline, 2-hexyl-
CID 34370
2-Heptadecyl-4,5-dihydro-1H-imidazole--hydrogen chloride (1/1)
CID 45192

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nonyl-4,5-dihydro-1H-imidazol-3-ium iodide?
The IUPAC name of 3-methyl-2-nonyl-4,5-dihydro-1H-imidazol-3-ium iodide (CID 134893751) is 3-methyl-2-nonyl-4,5-dihydro-1H-imidazol-3-ium iodide.
What is the SMILES notation for 3-methyl-2-nonyl-4,5-dihydro-1H-imidazol-3-ium iodide?
The canonical SMILES for 3-methyl-2-nonyl-4,5-dihydro-1H-imidazol-3-ium iodide is CCCCCCCCCC1=[N+](C)CCN1.[I-].
What is the InChIKey of 3-methyl-2-nonyl-4,5-dihydro-1H-imidazol-3-ium iodide?
The InChIKey is WSJZUSMKYIWTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2.HI/c1-3-4-5-6-7-8-9-10-13-14-11-12-15(13)2;/h3-12H2,1-2H3;1H.
What are the key properties of 3-methyl-2-nonyl-4,5-dihydro-1H-imidazol-3-ium iodide?
3-methyl-2-nonyl-4,5-dihydro-1H-imidazol-3-ium iodide has a molecular weight of 338.28 g/mol, XLogP of -0.22, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nonyl-4,5-dihydro-1H-imidazol-3-ium iodide is sourced from PubChem (CID 134893751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).