1-(2,6-diethylphenyl)-2,2-dimethyl-4-phenyl-3,4-dihydropyrrol-1-ium

C22H28N+ — CID 167496229

IUPAC1-(2,6-diethylphenyl)-2,2-dimethyl-4-phenyl-3,4-dihydropyrrol-1-ium
SMILESCCc1cccc(CC)c1[N+]1=CC(c2ccccc2)CC1(C)C
InChIInChI=1S/C22H28N/c1-5-17-13-10-14-18(6-2)21(17)23-16-20(15-22(23,3)4)19-11-8-7-9-12-19/h7-14,16,20H,5-6,15H2,1-4H3/q+1
InChIKeyBBQYTPUNCQTIPJ-UHFFFAOYSA-N
MW306.47 g/mol
LogP5.49
Rot. Bonds4

About 1-(2,6-diethylphenyl)-2,2-dimethyl-4-phenyl-3,4-dihydropyrrol-1-ium

1-(2,6-diethylphenyl)-2,2-dimethyl-4-phenyl-3,4-dihydropyrrol-1-ium (PubChem CID 167496229) has the molecular formula C22H28N+ and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2,2-dimethyl-4-phenyl-3,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2,2-dimethyl-4-phenyl-3,4-dihydropyrrol-1-ium
PubChem CID167496229
Molecular FormulaC22H28N+
Molecular Weight306.47 g/mol
Exact Mass306.22
IUPAC Name1-(2,6-diethylphenyl)-2,2-dimethyl-4-phenyl-3,4-dihydropyrrol-1-ium
SMILESCCc1cccc(CC)c1[N+]1=CC(c2ccccc2)CC1(C)C
InChIInChI=1S/C22H28N/c1-5-17-13-10-14-18(6-2)21(17)23-16-20(15-22(23,3)4)19-11-8-7-9-12-19/h7-14,16,20H,5-6,15H2,1-4H3/q+1
InChIKeyBBQYTPUNCQTIPJ-UHFFFAOYSA-N
XLogP5.49
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.47
LogP ≤ 55.49
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-(2,6-diethylphenyl)-2,2-dimethyl-4-phenyl-3,4-dihydropyrrol-1-ium?
The IUPAC name of 1-(2,6-diethylphenyl)-2,2-dimethyl-4-phenyl-3,4-dihydropyrrol-1-ium (CID 167496229) is 1-(2,6-diethylphenyl)-2,2-dimethyl-4-phenyl-3,4-dihydropyrrol-1-ium.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2,2-dimethyl-4-phenyl-3,4-dihydropyrrol-1-ium?
The canonical SMILES for 1-(2,6-diethylphenyl)-2,2-dimethyl-4-phenyl-3,4-dihydropyrrol-1-ium is CCc1cccc(CC)c1[N+]1=CC(c2ccccc2)CC1(C)C.
What is the InChIKey of 1-(2,6-diethylphenyl)-2,2-dimethyl-4-phenyl-3,4-dihydropyrrol-1-ium?
The InChIKey is BBQYTPUNCQTIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N/c1-5-17-13-10-14-18(6-2)21(17)23-16-20(15-22(23,3)4)19-11-8-7-9-12-19/h7-14,16,20H,5-6,15H2,1-4H3/q+1.
What are the key properties of 1-(2,6-diethylphenyl)-2,2-dimethyl-4-phenyl-3,4-dihydropyrrol-1-ium?
1-(2,6-diethylphenyl)-2,2-dimethyl-4-phenyl-3,4-dihydropyrrol-1-ium has a molecular weight of 306.47 g/mol, XLogP of 5.49, 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)-2,2-dimethyl-4-phenyl-3,4-dihydropyrrol-1-ium is sourced from PubChem (CID 167496229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).