1-(2,6-diethylphenyl)-3,5,5-trimethyl-3-phenyl-2,4-dihydropyrrol-1-ium-2-ide

C23H29N — CID 155885052

IUPAC1-(2,6-diethylphenyl)-3,5,5-trimethyl-3-phenyl-2,4-dihydropyrrol-1-ium-2-ide
SMILESCCc1cccc(CC)c1[N+]1=[C-]C(C)(c2ccccc2)CC1(C)C
InChIInChI=1S/C23H29N/c1-6-18-12-11-13-19(7-2)21(18)24-17-23(5,16-22(24,3)4)20-14-9-8-10-15-20/h8-15H,6-7,16H2,1-5H3
InChIKeyOPQUBSRVSBLZAO-UHFFFAOYSA-N
MW319.49 g/mol
LogP5.54
Rot. Bonds4

About 1-(2,6-diethylphenyl)-3,5,5-trimethyl-3-phenyl-2,4-dihydropyrrol-1-ium-2-ide

1-(2,6-diethylphenyl)-3,5,5-trimethyl-3-phenyl-2,4-dihydropyrrol-1-ium-2-ide (PubChem CID 155885052) has the molecular formula C23H29N and a molecular weight of 319.49 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-3,5,5-trimethyl-3-phenyl-2,4-dihydropyrrol-1-ium-2-ide.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-3,5,5-trimethyl-3-phenyl-2,4-dihydropyrrol-1-ium-2-ide
PubChem CID155885052
Molecular FormulaC23H29N
Molecular Weight319.49 g/mol
Exact Mass319.23
IUPAC Name1-(2,6-diethylphenyl)-3,5,5-trimethyl-3-phenyl-2,4-dihydropyrrol-1-ium-2-ide
SMILESCCc1cccc(CC)c1[N+]1=[C-]C(C)(c2ccccc2)CC1(C)C
InChIInChI=1S/C23H29N/c1-6-18-12-11-13-19(7-2)21(18)24-17-23(5,16-22(24,3)4)20-14-9-8-10-15-20/h8-15H,6-7,16H2,1-5H3
InChIKeyOPQUBSRVSBLZAO-UHFFFAOYSA-N
XLogP5.54
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-3,5,5-trimethyl-3-phenyl-2,4-dihydropyrrol-1-ium-2-ide?
The IUPAC name of 1-(2,6-diethylphenyl)-3,5,5-trimethyl-3-phenyl-2,4-dihydropyrrol-1-ium-2-ide (CID 155885052) is 1-(2,6-diethylphenyl)-3,5,5-trimethyl-3-phenyl-2,4-dihydropyrrol-1-ium-2-ide.
What is the SMILES notation for 1-(2,6-diethylphenyl)-3,5,5-trimethyl-3-phenyl-2,4-dihydropyrrol-1-ium-2-ide?
The canonical SMILES for 1-(2,6-diethylphenyl)-3,5,5-trimethyl-3-phenyl-2,4-dihydropyrrol-1-ium-2-ide is CCc1cccc(CC)c1[N+]1=[C-]C(C)(c2ccccc2)CC1(C)C.
What is the InChIKey of 1-(2,6-diethylphenyl)-3,5,5-trimethyl-3-phenyl-2,4-dihydropyrrol-1-ium-2-ide?
The InChIKey is OPQUBSRVSBLZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N/c1-6-18-12-11-13-19(7-2)21(18)24-17-23(5,16-22(24,3)4)20-14-9-8-10-15-20/h8-15H,6-7,16H2,1-5H3.
What are the key properties of 1-(2,6-diethylphenyl)-3,5,5-trimethyl-3-phenyl-2,4-dihydropyrrol-1-ium-2-ide?
1-(2,6-diethylphenyl)-3,5,5-trimethyl-3-phenyl-2,4-dihydropyrrol-1-ium-2-ide has a molecular weight of 319.49 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-3,5,5-trimethyl-3-phenyl-2,4-dihydropyrrol-1-ium-2-ide is sourced from PubChem (CID 155885052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).