1-tert-butyl-3H-pyrrol-1-ium

C8H14N+ — CID 20676095

IUPAC1-tert-butyl-3H-pyrrol-1-ium
SMILESCC(C)(C)[N+]1=CCC=C1
InChIInChI=1S/C8H14N/c1-8(2,3)9-6-4-5-7-9/h4,6-7H,5H2,1-3H3/q+1
InChIKeyMZPLAQJOTXSSMC-UHFFFAOYSA-N
MW124.21 g/mol
LogP1.79
Rot. Bonds

About 1-tert-butyl-3H-pyrrol-1-ium

1-tert-butyl-3H-pyrrol-1-ium (PubChem CID 20676095) has the molecular formula C8H14N+ and a molecular weight of 124.21 g/mol. Its IUPAC name is 1-tert-butyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name1-tert-butyl-3H-pyrrol-1-ium
PubChem CID20676095
Molecular FormulaC8H14N+
Molecular Weight124.21 g/mol
Exact Mass124.11
IUPAC Name1-tert-butyl-3H-pyrrol-1-ium
SMILESCC(C)(C)[N+]1=CCC=C1
InChIInChI=1S/C8H14N/c1-8(2,3)9-6-4-5-7-9/h4,6-7H,5H2,1-3H3/q+1
InChIKeyMZPLAQJOTXSSMC-UHFFFAOYSA-N
XLogP1.79
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butylbut-3-en-1-imine
CID 15849644
1-methyl-3H-pyrrol-1-ium
CID 15202831
3-ethenyl-1-methyl-3H-pyrrol-1-ium
CID 20612866
1-ethyl-3H-pyrrol-1-ium
CID 20676088
1-propan-2-yl-3H-pyrrol-1-ium
CID 21364635
N-but-1-enylbutan-1-imine
CID 53833808
ethane;3H-pyrrole
CID 54050481
ethane;3H-pyrrole
CID 54102107
1-ethyl-3-methyl-3H-pyrrol-1-ium
CID 57894667
1-tert-butyl-3-methyl-3H-pyrrol-1-ium
CID 58925286
1,3-dimethyl-3H-pyrrol-1-ium
CID 86022718
ethylidene-methyl-[(1Z)-3-methylbuta-1,3-dienyl]azanium
CID 89318636

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3H-pyrrol-1-ium?
The IUPAC name of 1-tert-butyl-3H-pyrrol-1-ium (CID 20676095) is 1-tert-butyl-3H-pyrrol-1-ium.
What is the SMILES notation for 1-tert-butyl-3H-pyrrol-1-ium?
The canonical SMILES for 1-tert-butyl-3H-pyrrol-1-ium is CC(C)(C)[N+]1=CCC=C1.
What is the InChIKey of 1-tert-butyl-3H-pyrrol-1-ium?
The InChIKey is MZPLAQJOTXSSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N/c1-8(2,3)9-6-4-5-7-9/h4,6-7H,5H2,1-3H3/q+1.
What are the key properties of 1-tert-butyl-3H-pyrrol-1-ium?
1-tert-butyl-3H-pyrrol-1-ium has a molecular weight of 124.21 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3H-pyrrol-1-ium is sourced from PubChem (CID 20676095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).