2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)-3H-pyrrol-1-ium

C22H28N+ — CID 153434958

IUPAC2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)-3H-pyrrol-1-ium
SMILESCc1cc(C)c([N+]2=CC(C)(c3ccccc3)CC2(C)C)c(C)c1
InChIInChI=1S/C22H28N/c1-16-12-17(2)20(18(3)13-16)23-15-22(6,14-21(23,4)5)19-10-8-7-9-11-19/h7-13,15H,14H2,1-6H3/q+1
InChIKeyGITFSTABYNRDOV-UHFFFAOYSA-N
MW306.47 g/mol
LogP5.47
Rot. Bonds2

About 2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)-3H-pyrrol-1-ium

2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)-3H-pyrrol-1-ium (PubChem CID 153434958) has the molecular formula C22H28N+ and a molecular weight of 306.47 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)-3H-pyrrol-1-ium.

Molecular Properties

Compound Name2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)-3H-pyrrol-1-ium
PubChem CID153434958
Molecular FormulaC22H28N+
Molecular Weight306.47 g/mol
Exact Mass306.22
IUPAC Name2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)-3H-pyrrol-1-ium
SMILESCc1cc(C)c([N+]2=CC(C)(c3ccccc3)CC2(C)C)c(C)c1
InChIInChI=1S/C22H28N/c1-16-12-17(2)20(18(3)13-16)23-15-22(6,14-21(23,4)5)19-10-8-7-9-11-19/h7-13,15H,14H2,1-6H3/q+1
InChIKeyGITFSTABYNRDOV-UHFFFAOYSA-N
XLogP5.47
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.47
LogP ≤ 55.47
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 2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)-3H-pyrrol-1-ium?
The IUPAC name of 2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)-3H-pyrrol-1-ium (CID 153434958) is 2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)-3H-pyrrol-1-ium.
What is the SMILES notation for 2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)-3H-pyrrol-1-ium?
The canonical SMILES for 2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)-3H-pyrrol-1-ium is Cc1cc(C)c([N+]2=CC(C)(c3ccccc3)CC2(C)C)c(C)c1.
What is the InChIKey of 2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)-3H-pyrrol-1-ium?
The InChIKey is GITFSTABYNRDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N/c1-16-12-17(2)20(18(3)13-16)23-15-22(6,14-21(23,4)5)19-10-8-7-9-11-19/h7-13,15H,14H2,1-6H3/q+1.
What are the key properties of 2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)-3H-pyrrol-1-ium?
2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)-3H-pyrrol-1-ium has a molecular weight of 306.47 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)-3H-pyrrol-1-ium is sourced from PubChem (CID 153434958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).