3-methyl-2-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-1H-imidazol-3-ium

C10H16N4+2 — CID 90696209

IUPAC3-methyl-2-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-1H-imidazol-3-ium
SMILESC[n+]1cc[nH]c1CCc1[nH]cc[n+]1C
InChIInChI=1S/C10H14N4/c1-13-7-5-11-9(13)3-4-10-12-6-8-14(10)2/h5-8H,3-4H2,1-2H3/p+2
InChIKeyJTTHRJKDBNPRQW-UHFFFAOYSA-P
MW192.27 g/mol
LogP-0.22
Rot. Bonds3

About 3-methyl-2-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-1H-imidazol-3-ium

3-methyl-2-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-1H-imidazol-3-ium (PubChem CID 90696209) has the molecular formula C10H16N4+2 and a molecular weight of 192.27 g/mol. Its IUPAC name is 3-methyl-2-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-1H-imidazol-3-ium
PubChem CID90696209
Molecular FormulaC10H16N4+2
Molecular Weight192.27 g/mol
Exact Mass192.14
IUPAC Name3-methyl-2-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-1H-imidazol-3-ium
SMILESC[n+]1cc[nH]c1CCc1[nH]cc[n+]1C
InChIInChI=1S/C10H14N4/c1-13-7-5-11-9(13)3-4-10-12-6-8-14(10)2/h5-8H,3-4H2,1-2H3/p+2
InChIKeyJTTHRJKDBNPRQW-UHFFFAOYSA-P
XLogP-0.22
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-Ethylimidazole
CID 66130
2,2'-Biimidazole
CID 101463
1H-Imidazole, 2-undecyl-
CID 85582
1H-Imidazole, 2-heptadecyl-
CID 90068
1H-Imidazole, 2-(1-methylethyl)-
CID 123457
2-Propylimidazole
CID 162617
1,4-bis(1H-imidazol-2-ylmethyl)piperazine
CID 272245
2-butyl-1H-imidazole
CID 11815351
2-Nonyl-1H-imidazole
CID 22998707
2-(2-Methylpropyl)-1H-imidazole
CID 109093
1H-Tetrazole, 5-(1H-imidazol-2-ylmethyl)-
CID 3048690
2-tert-butyl-1H-imidazole
CID 498442

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-1H-imidazol-3-ium?
The IUPAC name of 3-methyl-2-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-1H-imidazol-3-ium (CID 90696209) is 3-methyl-2-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-1H-imidazol-3-ium.
What is the SMILES notation for 3-methyl-2-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-1H-imidazol-3-ium?
The canonical SMILES for 3-methyl-2-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-1H-imidazol-3-ium is C[n+]1cc[nH]c1CCc1[nH]cc[n+]1C.
What is the InChIKey of 3-methyl-2-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-1H-imidazol-3-ium?
The InChIKey is JTTHRJKDBNPRQW-UHFFFAOYSA-P. The full InChI is InChI=1S/C10H14N4/c1-13-7-5-11-9(13)3-4-10-12-6-8-14(10)2/h5-8H,3-4H2,1-2H3/p+2.
What are the key properties of 3-methyl-2-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-1H-imidazol-3-ium?
3-methyl-2-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-1H-imidazol-3-ium has a molecular weight of 192.27 g/mol, XLogP of -0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]-1H-imidazol-3-ium is sourced from PubChem (CID 90696209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).