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

C9H16N+ — CID 59583122

IUPAC2-tert-butyl-1-methyl-3H-pyrrol-1-ium
SMILESC[N+]1=C(C(C)(C)C)CC=C1
InChIInChI=1S/C9H16N/c1-9(2,3)8-6-5-7-10(8)4/h5,7H,6H2,1-4H3/q+1
InChIKeyPJALRTZNVKQIAN-UHFFFAOYSA-N
MW138.23 g/mol
LogP2.03
Rot. Bonds

About 2-tert-butyl-1-methyl-3H-pyrrol-1-ium

2-tert-butyl-1-methyl-3H-pyrrol-1-ium (PubChem CID 59583122) has the molecular formula C9H16N+ and a molecular weight of 138.23 g/mol. Its IUPAC name is 2-tert-butyl-1-methyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name2-tert-butyl-1-methyl-3H-pyrrol-1-ium
PubChem CID59583122
Molecular FormulaC9H16N+
Molecular Weight138.23 g/mol
Exact Mass138.13
IUPAC Name2-tert-butyl-1-methyl-3H-pyrrol-1-ium
SMILESC[N+]1=C(C(C)(C)C)CC=C1
InChIInChI=1S/C9H16N/c1-9(2,3)8-6-5-7-10(8)4/h5,7H,6H2,1-4H3/q+1
InChIKeyPJALRTZNVKQIAN-UHFFFAOYSA-N
XLogP2.03
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 52.03
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

2-tert-butyl-3H-pyrrole
CID 20633656
2-(2,2-dimethylpropyl)-3H-pyrrole
CID 58530741
3-methyl-2-propan-2-yl-3H-pyrrole
CID 58564369
1,2-diethyl-3H-pyrrol-1-ium
CID 59099688
2-(2-methylpropyl)-3H-pyrrole
CID 59447839
2-tert-butyl-3-methyl-3H-pyrrole
CID 59684963
1,2-di(propan-2-yl)-3H-pyrrol-1-ium
CID 60102694
2,3,3-trimethyl-4H-pyridine
CID 89113021
2,3-Dimethyl-3-(2-methylpropyl)pyrrole
CID 90014511
3,3-Diethyl-2-methylpyrrole
CID 90014657
2,3-Dimethyl-3-propylpyrrole
CID 90014825
3,3-Dimethyl-2-(2-methylpropyl)pyrrole
CID 90015757

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-methyl-3H-pyrrol-1-ium?
The IUPAC name of 2-tert-butyl-1-methyl-3H-pyrrol-1-ium (CID 59583122) is 2-tert-butyl-1-methyl-3H-pyrrol-1-ium.
What is the SMILES notation for 2-tert-butyl-1-methyl-3H-pyrrol-1-ium?
The canonical SMILES for 2-tert-butyl-1-methyl-3H-pyrrol-1-ium is C[N+]1=C(C(C)(C)C)CC=C1.
What is the InChIKey of 2-tert-butyl-1-methyl-3H-pyrrol-1-ium?
The InChIKey is PJALRTZNVKQIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N/c1-9(2,3)8-6-5-7-10(8)4/h5,7H,6H2,1-4H3/q+1.
What are the key properties of 2-tert-butyl-1-methyl-3H-pyrrol-1-ium?
2-tert-butyl-1-methyl-3H-pyrrol-1-ium has a molecular weight of 138.23 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-methyl-3H-pyrrol-1-ium is sourced from PubChem (CID 59583122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).