3-hexadecyl-1H-imidazol-3-ium bromide

C19H37BrN2 — CID 66717877

IUPAC3-hexadecyl-1H-imidazol-3-ium bromide
SMILESCCCCCCCCCCCCCCCC[n+]1cc[nH]c1.[Br-]
InChIInChI=1S/C19H36N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-20-19-21;/h16,18-19H,2-15,17H2,1H3;1H
InChIKeyRDWCVZPDXIQZKV-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.79
Rot. Bonds15

About 3-hexadecyl-1H-imidazol-3-ium bromide

3-hexadecyl-1H-imidazol-3-ium bromide (PubChem CID 66717877) has the molecular formula C19H37BrN2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 3-hexadecyl-1H-imidazol-3-ium bromide.

Molecular Properties

Compound Name3-hexadecyl-1H-imidazol-3-ium bromide
PubChem CID66717877
Molecular FormulaC19H37BrN2
Molecular Weight373.42 g/mol
Exact Mass372.21
IUPAC Name3-hexadecyl-1H-imidazol-3-ium bromide
SMILESCCCCCCCCCCCCCCCC[n+]1cc[nH]c1.[Br-]
InChIInChI=1S/C19H36N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-20-19-21;/h16,18-19H,2-15,17H2,1H3;1H
InChIKeyRDWCVZPDXIQZKV-UHFFFAOYSA-N
XLogP2.79
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
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

3-undecyl-1H-imidazol-3-ium
CID 69396571
3-decyl-1H-imidazol-3-ium tetrafluoroborate
CID 154630009
3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium
CID 11454501
3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide
CID 141318726
3-hexyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 154703522
3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate
CID 134716361
1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium
CID 161139240
5-(1H-imidazol-3-ium-3-yl)pentan-1-ol
CID 138683192
acetic acid;3-butyl-1H-imidazol-3-ium;phosphanylphosphane
CID 161077418
3-(4-bromobutyl)-1H-imidazol-3-ium
CID 19909459
3-(3-ethenylhexadecyl)-1H-imidazol-3-ium
CID 170944129
bis(3-ethyl-1H-imidazol-3-ium) dibromide
CID 142725589

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyl-1H-imidazol-3-ium bromide?
The IUPAC name of 3-hexadecyl-1H-imidazol-3-ium bromide (CID 66717877) is 3-hexadecyl-1H-imidazol-3-ium bromide.
What is the SMILES notation for 3-hexadecyl-1H-imidazol-3-ium bromide?
The canonical SMILES for 3-hexadecyl-1H-imidazol-3-ium bromide is CCCCCCCCCCCCCCCC[n+]1cc[nH]c1.[Br-].
What is the InChIKey of 3-hexadecyl-1H-imidazol-3-ium bromide?
The InChIKey is RDWCVZPDXIQZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-18-16-20-19-21;/h16,18-19H,2-15,17H2,1H3;1H.
What are the key properties of 3-hexadecyl-1H-imidazol-3-ium bromide?
3-hexadecyl-1H-imidazol-3-ium bromide has a molecular weight of 373.42 g/mol, XLogP of 2.79, 15 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyl-1H-imidazol-3-ium bromide is sourced from PubChem (CID 66717877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).