1-tert-butyl-2,2,4,4-tetramethyl-5-propan-2-yl-3H-pyrrol-1-ium

C15H30N+ — CID 71019553

IUPAC1-tert-butyl-2,2,4,4-tetramethyl-5-propan-2-yl-3H-pyrrol-1-ium
SMILESCC(C)C1=[N+](C(C)(C)C)C(C)(C)CC1(C)C
InChIInChI=1S/C15H30N/c1-11(2)12-14(6,7)10-15(8,9)16(12)13(3,4)5/h11H,10H2,1-9H3/q+1
InChIKeyWNPHEHGDRJMNTA-UHFFFAOYSA-N
MW224.41 g/mol
LogP4.10
Rot. Bonds1

About 1-tert-butyl-2,2,4,4-tetramethyl-5-propan-2-yl-3H-pyrrol-1-ium

1-tert-butyl-2,2,4,4-tetramethyl-5-propan-2-yl-3H-pyrrol-1-ium (PubChem CID 71019553) has the molecular formula C15H30N+ and a molecular weight of 224.41 g/mol. Its IUPAC name is 1-tert-butyl-2,2,4,4-tetramethyl-5-propan-2-yl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name1-tert-butyl-2,2,4,4-tetramethyl-5-propan-2-yl-3H-pyrrol-1-ium
PubChem CID71019553
Molecular FormulaC15H30N+
Molecular Weight224.41 g/mol
Exact Mass224.24
IUPAC Name1-tert-butyl-2,2,4,4-tetramethyl-5-propan-2-yl-3H-pyrrol-1-ium
SMILESCC(C)C1=[N+](C(C)(C)C)C(C)(C)CC1(C)C
InChIInChI=1S/C15H30N/c1-11(2)12-14(6,7)10-15(8,9)16(12)13(3,4)5/h11H,10H2,1-9H3/q+1
InChIKeyWNPHEHGDRJMNTA-UHFFFAOYSA-N
XLogP4.10
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.41
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,2,4,4-tetramethyl-5-propan-2-yl-3H-pyrrol-1-ium?
The IUPAC name of 1-tert-butyl-2,2,4,4-tetramethyl-5-propan-2-yl-3H-pyrrol-1-ium (CID 71019553) is 1-tert-butyl-2,2,4,4-tetramethyl-5-propan-2-yl-3H-pyrrol-1-ium.
What is the SMILES notation for 1-tert-butyl-2,2,4,4-tetramethyl-5-propan-2-yl-3H-pyrrol-1-ium?
The canonical SMILES for 1-tert-butyl-2,2,4,4-tetramethyl-5-propan-2-yl-3H-pyrrol-1-ium is CC(C)C1=[N+](C(C)(C)C)C(C)(C)CC1(C)C.
What is the InChIKey of 1-tert-butyl-2,2,4,4-tetramethyl-5-propan-2-yl-3H-pyrrol-1-ium?
The InChIKey is WNPHEHGDRJMNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N/c1-11(2)12-14(6,7)10-15(8,9)16(12)13(3,4)5/h11H,10H2,1-9H3/q+1.
What are the key properties of 1-tert-butyl-2,2,4,4-tetramethyl-5-propan-2-yl-3H-pyrrol-1-ium?
1-tert-butyl-2,2,4,4-tetramethyl-5-propan-2-yl-3H-pyrrol-1-ium has a molecular weight of 224.41 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,2,4,4-tetramethyl-5-propan-2-yl-3H-pyrrol-1-ium is sourced from PubChem (CID 71019553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).