1-butyl-4-dodecyl-1H-imidazol-1-ium bromide

C19H37BrN2 — CID 118093701

IUPAC1-butyl-4-dodecyl-1H-imidazol-1-ium bromide
SMILESCCCCCCCCCCCCC1=C[NH+](CCCC)C=N1.[Br-]
InChIInChI=1S/C19H36N2.BrH/c1-3-5-7-8-9-10-11-12-13-14-15-19-17-21(18-20-19)16-6-4-2;/h17-18H,3-16H2,1-2H3;1H
InChIKeyJXSSFFSQALORKW-UHFFFAOYSA-N
MW373.42 g/mol
LogP1.87
Rot. Bonds14

About 1-butyl-4-dodecyl-1H-imidazol-1-ium bromide

1-butyl-4-dodecyl-1H-imidazol-1-ium bromide (PubChem CID 118093701) has the molecular formula C19H37BrN2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-butyl-4-dodecyl-1H-imidazol-1-ium bromide.

Molecular Properties

Compound Name1-butyl-4-dodecyl-1H-imidazol-1-ium bromide
PubChem CID118093701
Molecular FormulaC19H37BrN2
Molecular Weight373.42 g/mol
Exact Mass372.21
IUPAC Name1-butyl-4-dodecyl-1H-imidazol-1-ium bromide
SMILESCCCCCCCCCCCCC1=C[NH+](CCCC)C=N1.[Br-]
InChIInChI=1S/C19H36N2.BrH/c1-3-5-7-8-9-10-11-12-13-14-15-19-17-21(18-20-19)16-6-4-2;/h17-18H,3-16H2,1-2H3;1H
InChIKeyJXSSFFSQALORKW-UHFFFAOYSA-N
XLogP1.87
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hexadecyl-4-methyl-1H-imidazol-1-ium chloride
CID 19880251
1-hexadecyl-1H-imidazol-1-ium bromide
CID 66717879
1-hexadecyl-4-methyl-1H-imidazol-1-ium iodide
CID 68109657
1-hexadecyl-4-methyl-1H-imidazol-1-ium bromide
CID 68109914
4-hexadecyl-1,2-dimethyl-1H-imidazol-1-ium bromide
CID 68807986
1-[(Z)-nonadec-10-enyl]-1H-imidazol-1-ium chloride
CID 70477583
1-(Cycloundecen-1-yl)-3-aza-1-azoniacycloundecene
CID 77592478
3-heptadec-1-enyl-4,5-dihydro-1H-imidazol-3-ium bromide
CID 117698297
4-hexyl-1-methyl-1H-imidazol-1-ium bromide
CID 118093699
1-butyl-4-ethyl-1H-imidazol-1-ium bromide
CID 118093705
1-butyl-4-hexyl-1H-imidazol-1-ium bromide
CID 118093706
1-heptadec-1-enyl-4,5-dihydro-1H-imidazol-1-ium bromide
CID 140659790

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-dodecyl-1H-imidazol-1-ium bromide?
The IUPAC name of 1-butyl-4-dodecyl-1H-imidazol-1-ium bromide (CID 118093701) is 1-butyl-4-dodecyl-1H-imidazol-1-ium bromide.
What is the SMILES notation for 1-butyl-4-dodecyl-1H-imidazol-1-ium bromide?
The canonical SMILES for 1-butyl-4-dodecyl-1H-imidazol-1-ium bromide is CCCCCCCCCCCCC1=C[NH+](CCCC)C=N1.[Br-].
What is the InChIKey of 1-butyl-4-dodecyl-1H-imidazol-1-ium bromide?
The InChIKey is JXSSFFSQALORKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2.BrH/c1-3-5-7-8-9-10-11-12-13-14-15-19-17-21(18-20-19)16-6-4-2;/h17-18H,3-16H2,1-2H3;1H.
What are the key properties of 1-butyl-4-dodecyl-1H-imidazol-1-ium bromide?
1-butyl-4-dodecyl-1H-imidazol-1-ium bromide has a molecular weight of 373.42 g/mol, XLogP of 1.87, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-dodecyl-1H-imidazol-1-ium bromide is sourced from PubChem (CID 118093701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).