1-butyl-3-[3-(3-butylpyrrol-1-yl)phenyl]-2H-imidazol-1-ium-2-ide

C21H27N3 — CID 140798737

IUPAC1-butyl-3-[3-(3-butylpyrrol-1-yl)phenyl]-2H-imidazol-1-ium-2-ide
SMILESCCCCc1ccn(-c2cccc(-n3[c-][n+](CCCC)cc3)c2)c1
InChIInChI=1S/C21H27N3/c1-3-5-8-19-11-13-23(17-19)20-9-7-10-21(16-20)24-15-14-22(18-24)12-6-4-2/h7,9-11,13-17H,3-6,8,12H2,1-2H3
InChIKeyCHYFLNVURYCDNV-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.50
Rot. Bonds8

About 1-butyl-3-[3-(3-butylpyrrol-1-yl)phenyl]-2H-imidazol-1-ium-2-ide

1-butyl-3-[3-(3-butylpyrrol-1-yl)phenyl]-2H-imidazol-1-ium-2-ide (PubChem CID 140798737) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-butyl-3-[3-(3-butylpyrrol-1-yl)phenyl]-2H-imidazol-1-ium-2-ide.

Molecular Properties

Compound Name1-butyl-3-[3-(3-butylpyrrol-1-yl)phenyl]-2H-imidazol-1-ium-2-ide
PubChem CID140798737
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC Name1-butyl-3-[3-(3-butylpyrrol-1-yl)phenyl]-2H-imidazol-1-ium-2-ide
SMILESCCCCc1ccn(-c2cccc(-n3[c-][n+](CCCC)cc3)c2)c1
InChIInChI=1S/C21H27N3/c1-3-5-8-19-11-13-23(17-19)20-9-7-10-21(16-20)24-15-14-22(18-24)12-6-4-2/h7,9-11,13-17H,3-6,8,12H2,1-2H3
InChIKeyCHYFLNVURYCDNV-UHFFFAOYSA-N
XLogP4.50
TPSA13.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[4-[2,3,4-tris[4-(3-butyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]cyclobutyl]phenyl]-2H-imidazol-1-ium-2-ide
CID 139122218
3-pentyl-1-phenylpyrrole
CID 177458956
1,3-dibutyl-2H-imidazol-1-ium-2-ide
CID 11657120
3-ethyl-1-phenylpyrrole
CID 21279644
[3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane
CID 139168118
1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667
1-butyl-4-pentylpyridin-1-ium
CID 69385762
1,3-dibutylpyrrole;hydrochloride
CID 175874933
acetylene;1-butyl-3-fluorobenzene
CID 142913636
1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87816507
2-benzyl-1-butyl-3-ethylimidazol-1-ium
CID 87809346
4-butyl-1-methylpyridin-1-ium fluoride
CID 171569947

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(3-butylpyrrol-1-yl)phenyl]-2H-imidazol-1-ium-2-ide?
The IUPAC name of 1-butyl-3-[3-(3-butylpyrrol-1-yl)phenyl]-2H-imidazol-1-ium-2-ide (CID 140798737) is 1-butyl-3-[3-(3-butylpyrrol-1-yl)phenyl]-2H-imidazol-1-ium-2-ide.
What is the SMILES notation for 1-butyl-3-[3-(3-butylpyrrol-1-yl)phenyl]-2H-imidazol-1-ium-2-ide?
The canonical SMILES for 1-butyl-3-[3-(3-butylpyrrol-1-yl)phenyl]-2H-imidazol-1-ium-2-ide is CCCCc1ccn(-c2cccc(-n3[c-][n+](CCCC)cc3)c2)c1.
What is the InChIKey of 1-butyl-3-[3-(3-butylpyrrol-1-yl)phenyl]-2H-imidazol-1-ium-2-ide?
The InChIKey is CHYFLNVURYCDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3/c1-3-5-8-19-11-13-23(17-19)20-9-7-10-21(16-20)24-15-14-22(18-24)12-6-4-2/h7,9-11,13-17H,3-6,8,12H2,1-2H3.
What are the key properties of 1-butyl-3-[3-(3-butylpyrrol-1-yl)phenyl]-2H-imidazol-1-ium-2-ide?
1-butyl-3-[3-(3-butylpyrrol-1-yl)phenyl]-2H-imidazol-1-ium-2-ide has a molecular weight of 321.47 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(3-butylpyrrol-1-yl)phenyl]-2H-imidazol-1-ium-2-ide is sourced from PubChem (CID 140798737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).