5-tert-butyl-1,3-dimethyl-2H-pyrrol-1-ium

C10H18N+ — CID 58532023

IUPAC5-tert-butyl-1,3-dimethyl-2H-pyrrol-1-ium
SMILESCC1=CC(C(C)(C)C)=[N+](C)C1
InChIInChI=1S/C10H18N/c1-8-6-9(10(2,3)4)11(5)7-8/h6H,7H2,1-5H3/q+1
InChIKeyXZEFOTGSVBQQOZ-UHFFFAOYSA-N
MW152.26 g/mol
LogP2.08
Rot. Bonds

About 5-tert-butyl-1,3-dimethyl-2H-pyrrol-1-ium

5-tert-butyl-1,3-dimethyl-2H-pyrrol-1-ium (PubChem CID 58532023) has the molecular formula C10H18N+ and a molecular weight of 152.26 g/mol. Its IUPAC name is 5-tert-butyl-1,3-dimethyl-2H-pyrrol-1-ium.

Molecular Properties

Compound Name5-tert-butyl-1,3-dimethyl-2H-pyrrol-1-ium
PubChem CID58532023
Molecular FormulaC10H18N+
Molecular Weight152.26 g/mol
Exact Mass152.14
IUPAC Name5-tert-butyl-1,3-dimethyl-2H-pyrrol-1-ium
SMILESCC1=CC(C(C)(C)C)=[N+](C)C1
InChIInChI=1S/C10H18N/c1-8-6-9(10(2,3)4)11(5)7-8/h6H,7H2,1-5H3/q+1
InChIKeyXZEFOTGSVBQQOZ-UHFFFAOYSA-N
XLogP2.08
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 52.08
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

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CID 58263876
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CID 58431822
3,5-di(propan-2-yl)-2H-pyrrole
CID 59519975
5-tert-butyl-2-methyl-2H-pyrrole
CID 90058736
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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-dimethyl-2H-pyrrol-1-ium?
The IUPAC name of 5-tert-butyl-1,3-dimethyl-2H-pyrrol-1-ium (CID 58532023) is 5-tert-butyl-1,3-dimethyl-2H-pyrrol-1-ium.
What is the SMILES notation for 5-tert-butyl-1,3-dimethyl-2H-pyrrol-1-ium?
The canonical SMILES for 5-tert-butyl-1,3-dimethyl-2H-pyrrol-1-ium is CC1=CC(C(C)(C)C)=[N+](C)C1.
What is the InChIKey of 5-tert-butyl-1,3-dimethyl-2H-pyrrol-1-ium?
The InChIKey is XZEFOTGSVBQQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N/c1-8-6-9(10(2,3)4)11(5)7-8/h6H,7H2,1-5H3/q+1.
What are the key properties of 5-tert-butyl-1,3-dimethyl-2H-pyrrol-1-ium?
5-tert-butyl-1,3-dimethyl-2H-pyrrol-1-ium has a molecular weight of 152.26 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-dimethyl-2H-pyrrol-1-ium is sourced from PubChem (CID 58532023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).