bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide

C32H62Br2N4 — CID 67713981

IUPACbis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide
SMILESCCCCCCCCCCCC[n+]1cc[nH]c1C.CCCCCCCCCCCC[n+]1cc[nH]c1C.[Br-].[Br-]
InChIInChI=1S/2C16H30N2.2BrH/c2*1-3-4-5-6-7-8-9-10-11-12-14-18-15-13-17-16(18)2;;/h2*13,15H,3-12,14H2,1-2H3;2*1H
InChIKeyKSHMCTCRFPSAIS-UHFFFAOYSA-N
MW662.68 g/mol
LogP3.07
Rot. Bonds22

About bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide

bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide (PubChem CID 67713981) has the molecular formula C32H62Br2N4 and a molecular weight of 662.68 g/mol. Its IUPAC name is bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide.

Molecular Properties

Compound Namebis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide
PubChem CID67713981
Molecular FormulaC32H62Br2N4
Molecular Weight662.68 g/mol
Exact Mass660.33
IUPAC Namebis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide
SMILESCCCCCCCCCCCC[n+]1cc[nH]c1C.CCCCCCCCCCCC[n+]1cc[nH]c1C.[Br-].[Br-]
InChIInChI=1S/2C16H30N2.2BrH/c2*1-3-4-5-6-7-8-9-10-11-12-14-18-15-13-17-16(18)2;;/h2*13,15H,3-12,14H2,1-2H3;2*1H
InChIKeyKSHMCTCRFPSAIS-UHFFFAOYSA-N
XLogP3.07
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.68
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

fluoro-dioxido-oxo-λ5-phosphane;bis(3-hexyl-2-methyl-1H-imidazol-3-ium)
CID 157305144
3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 171905299
2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
CID 137364034
butanoate;3-butyl-2-methyl-1H-imidazol-3-ium
CID 141354861
3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium
CID 69095147
methanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium
CID 118062745
3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine
CID 165177868
3-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]tridecan-2-ol
CID 91217998
trimethoxy-[3-(2-methyl-1H-imidazol-3-ium-3-yl)propyl]silane chloride
CID 141276789
2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium
CID 68631413
3-propyl-2-[(15S)-triacontan-15-yl]-1H-imidazol-3-ium
CID 91870907
2-[(10S)-pentacosan-10-yl]-3-propyl-1H-imidazol-3-ium
CID 69407077

Frequently Asked Questions

What is the IUPAC name of bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide?
The IUPAC name of bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide (CID 67713981) is bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide.
What is the SMILES notation for bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide?
The canonical SMILES for bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide is CCCCCCCCCCCC[n+]1cc[nH]c1C.CCCCCCCCCCCC[n+]1cc[nH]c1C.[Br-].[Br-].
What is the InChIKey of bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide?
The InChIKey is KSHMCTCRFPSAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H30N2.2BrH/c2*1-3-4-5-6-7-8-9-10-11-12-14-18-15-13-17-16(18)2;;/h2*13,15H,3-12,14H2,1-2H3;2*1H.
What are the key properties of bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide?
bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide has a molecular weight of 662.68 g/mol, XLogP of 3.07, 22 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide is sourced from PubChem (CID 67713981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).