2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium

C20H34Br2N4+2 — CID 90765057

IUPAC2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium
SMILESC[n+]1cc[nH]c1C(Br)CCCCCCCCCCC(Br)c1[nH]cc[n+]1C
InChIInChI=1S/C20H32Br2N4/c1-25-15-13-23-19(25)17(21)11-9-7-5-3-4-6-8-10-12-18(22)20-24-14-16-26(20)2/h13-18H,3-12H2,1-2H3/p+2
InChIKeyUKGRANXISKMMOL-UHFFFAOYSA-P
MW490.33 g/mol
LogP5.47
Rot. Bonds13

About 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium

2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium (PubChem CID 90765057) has the molecular formula C20H34Br2N4+2 and a molecular weight of 490.33 g/mol. Its IUPAC name is 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium
PubChem CID90765057
Molecular FormulaC20H34Br2N4+2
Molecular Weight490.33 g/mol
Exact Mass488.11
IUPAC Name2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium
SMILESC[n+]1cc[nH]c1C(Br)CCCCCCCCCCC(Br)c1[nH]cc[n+]1C
InChIInChI=1S/C20H32Br2N4/c1-25-15-13-23-19(25)17(21)11-9-7-5-3-4-6-8-10-12-18(22)20-24-14-16-26(20)2/h13-18H,3-12H2,1-2H3/p+2
InChIKeyUKGRANXISKMMOL-UHFFFAOYSA-P
XLogP5.47
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.33
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[(12S)-nonacosan-12-yl]-1H-imidazol-3-ium
CID 91073906
3-methyl-2-[(9S)-nonadecan-9-yl]-1H-imidazol-3-ium
CID 69408959
3-methyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium
CID 91596741
1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol
CID 90008470
2-hexan-2-yl-3-methyl-1H-imidazol-3-ium
CID 175863492
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium
CID 67529417
3-methyl-2-propan-2-yl-1H-imidazol-3-ium chloride
CID 69178811
2-butan-2-yl-3-methyl-1H-imidazol-3-ium
CID 66742852
3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
CID 90931581
1-(3-methyl-1H-imidazol-3-ium-2-yl)butane-1-sulfonic acid
CID 102532264
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
3-octadecan-2-yl-2-octadecan-3-yl-1H-imidazol-3-ium
CID 69406769

Frequently Asked Questions

What is the IUPAC name of 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium?
The IUPAC name of 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium (CID 90765057) is 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium.
What is the SMILES notation for 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium?
The canonical SMILES for 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium is C[n+]1cc[nH]c1C(Br)CCCCCCCCCCC(Br)c1[nH]cc[n+]1C.
What is the InChIKey of 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium?
The InChIKey is UKGRANXISKMMOL-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H32Br2N4/c1-25-15-13-23-19(25)17(21)11-9-7-5-3-4-6-8-10-12-18(22)20-24-14-16-26(20)2/h13-18H,3-12H2,1-2H3/p+2.
What are the key properties of 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium?
2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium has a molecular weight of 490.33 g/mol, XLogP of 5.47, 13 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,12-dibromo-12-(3-methyl-1H-imidazol-3-ium-2-yl)dodecyl]-3-methyl-1H-imidazol-3-ium is sourced from PubChem (CID 90765057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).