1-dodecyl-2,3-dimethylimidazol-3-ium bromide

C17H33BrN2 — CID 87228975

IUPAC1-dodecyl-2,3-dimethylimidazol-3-ium bromide
SMILESCCCCCCCCCCCCn1cc[n+](C)c1C.[Br-]
InChIInChI=1S/C17H33N2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-19-16-15-18(3)17(19)2;/h15-16H,4-14H2,1-3H3;1H/q+1;/p-1
InChIKeyDTAQICDIDNVMJA-UHFFFAOYSA-M
MW345.37 g/mol
LogP1.55
Rot. Bonds11

About 1-dodecyl-2,3-dimethylimidazol-3-ium bromide

1-dodecyl-2,3-dimethylimidazol-3-ium bromide (PubChem CID 87228975) has the molecular formula C17H33BrN2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-dodecyl-2,3-dimethylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-dodecyl-2,3-dimethylimidazol-3-ium bromide
PubChem CID87228975
Molecular FormulaC17H33BrN2
Molecular Weight345.37 g/mol
Exact Mass344.18
IUPAC Name1-dodecyl-2,3-dimethylimidazol-3-ium bromide
SMILESCCCCCCCCCCCCn1cc[n+](C)c1C.[Br-]
InChIInChI=1S/C17H33N2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-19-16-15-18(3)17(19)2;/h15-16H,4-14H2,1-3H3;1H/q+1;/p-1
InChIKeyDTAQICDIDNVMJA-UHFFFAOYSA-M
XLogP1.55
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
CID 173080776
tetrakis(fluoro(dioxido)borane);octakis(1-hexadecyl-2,3-dimethylimidazol-3-ium)
CID 173164834
1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide
CID 173037633
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-2,3-dimethylimidazol-3-ium)
CID 173104205
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium
CID 102311499
1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane
CID 167565507
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265
1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2,3-dimethylimidazol-3-ium bromide?
The IUPAC name of 1-dodecyl-2,3-dimethylimidazol-3-ium bromide (CID 87228975) is 1-dodecyl-2,3-dimethylimidazol-3-ium bromide.
What is the SMILES notation for 1-dodecyl-2,3-dimethylimidazol-3-ium bromide?
The canonical SMILES for 1-dodecyl-2,3-dimethylimidazol-3-ium bromide is CCCCCCCCCCCCn1cc[n+](C)c1C.[Br-].
What is the InChIKey of 1-dodecyl-2,3-dimethylimidazol-3-ium bromide?
The InChIKey is DTAQICDIDNVMJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H33N2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-19-16-15-18(3)17(19)2;/h15-16H,4-14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-dodecyl-2,3-dimethylimidazol-3-ium bromide?
1-dodecyl-2,3-dimethylimidazol-3-ium bromide has a molecular weight of 345.37 g/mol, XLogP of 1.55, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2,3-dimethylimidazol-3-ium bromide is sourced from PubChem (CID 87228975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).