1-methyl-3-octadecyl-1H-pyrrol-1-ium bromide

C23H44BrN — CID 135368716

IUPAC1-methyl-3-octadecyl-1H-pyrrol-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCCC1=C[NH+](C)C=C1.[Br-]
InChIInChI=1S/C23H43N.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-21-24(2)22-23;/h20-22H,3-19H2,1-2H3;1H
InChIKeyCFKPGDMUFHKLNN-UHFFFAOYSA-N
MW414.52 g/mol
LogP3.57
Rot. Bonds17

About 1-methyl-3-octadecyl-1H-pyrrol-1-ium bromide

1-methyl-3-octadecyl-1H-pyrrol-1-ium bromide (PubChem CID 135368716) has the molecular formula C23H44BrN and a molecular weight of 414.52 g/mol. Its IUPAC name is 1-methyl-3-octadecyl-1H-pyrrol-1-ium bromide.

Molecular Properties

Compound Name1-methyl-3-octadecyl-1H-pyrrol-1-ium bromide
PubChem CID135368716
Molecular FormulaC23H44BrN
Molecular Weight414.52 g/mol
Exact Mass413.27
IUPAC Name1-methyl-3-octadecyl-1H-pyrrol-1-ium bromide
SMILESCCCCCCCCCCCCCCCCCCC1=C[NH+](C)C=C1.[Br-]
InChIInChI=1S/C23H43N.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-21-24(2)22-23;/h20-22H,3-19H2,1-2H3;1H
InChIKeyCFKPGDMUFHKLNN-UHFFFAOYSA-N
XLogP3.57
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-methyl-1H-pyrrol-1-ium fluoride
CID 171616027
1-nonyl-3-propyl-1H-pyrrol-1-ium chloride
CID 171615281
4-hexyl-1-methyl-1H-imidazol-1-ium bromide
CID 118093699
3-butyl-1-propyl-1H-pyrrol-1-ium fluoride
CID 171615491
3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615359
1-pentyl-3-propyl-1H-pyrrol-1-ium chloride
CID 171615850
1-pentyl-3-propyl-1H-pyrrol-1-ium fluoride
CID 171616047
1-octyl-3-propyl-1H-pyrrol-1-ium acetate
CID 171615725
2-heptadecylcyclopenta-1,3-diene
CID 91156945
5-methyl-2-nonylcyclopenta-1,3-diene
CID 101132027
5-methyl-2-tetradecylcyclopenta-1,3-diene
CID 90487597
1-ethyl-3-propyl-1H-pyrrol-1-ium chloride
CID 171616063

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octadecyl-1H-pyrrol-1-ium bromide?
The IUPAC name of 1-methyl-3-octadecyl-1H-pyrrol-1-ium bromide (CID 135368716) is 1-methyl-3-octadecyl-1H-pyrrol-1-ium bromide.
What is the SMILES notation for 1-methyl-3-octadecyl-1H-pyrrol-1-ium bromide?
The canonical SMILES for 1-methyl-3-octadecyl-1H-pyrrol-1-ium bromide is CCCCCCCCCCCCCCCCCCC1=C[NH+](C)C=C1.[Br-].
What is the InChIKey of 1-methyl-3-octadecyl-1H-pyrrol-1-ium bromide?
The InChIKey is CFKPGDMUFHKLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-21-24(2)22-23;/h20-22H,3-19H2,1-2H3;1H.
What are the key properties of 1-methyl-3-octadecyl-1H-pyrrol-1-ium bromide?
1-methyl-3-octadecyl-1H-pyrrol-1-ium bromide has a molecular weight of 414.52 g/mol, XLogP of 3.57, 17 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octadecyl-1H-pyrrol-1-ium bromide is sourced from PubChem (CID 135368716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).