1-(2,6-dimethylphenyl)-2,2,4,4-tetramethyl-3H-pyrrol-1-ium

C16H24N+ — CID 171462893

IUPAC1-(2,6-dimethylphenyl)-2,2,4,4-tetramethyl-3H-pyrrol-1-ium
SMILESCc1cccc(C)c1[N+]1=CC(C)(C)CC1(C)C
InChIInChI=1S/C16H24N/c1-12-8-7-9-13(2)14(12)17-11-15(3,4)10-16(17,5)6/h7-9,11H,10H2,1-6H3/q+1
InChIKeyOAISCNHZTNULFU-UHFFFAOYSA-N
MW230.37 g/mol
LogP4.23
Rot. Bonds1

About 1-(2,6-dimethylphenyl)-2,2,4,4-tetramethyl-3H-pyrrol-1-ium

1-(2,6-dimethylphenyl)-2,2,4,4-tetramethyl-3H-pyrrol-1-ium (PubChem CID 171462893) has the molecular formula C16H24N+ and a molecular weight of 230.37 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-2,2,4,4-tetramethyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-2,2,4,4-tetramethyl-3H-pyrrol-1-ium
PubChem CID171462893
Molecular FormulaC16H24N+
Molecular Weight230.37 g/mol
Exact Mass230.19
IUPAC Name1-(2,6-dimethylphenyl)-2,2,4,4-tetramethyl-3H-pyrrol-1-ium
SMILESCc1cccc(C)c1[N+]1=CC(C)(C)CC1(C)C
InChIInChI=1S/C16H24N/c1-12-8-7-9-13(2)14(12)17-11-15(3,4)10-16(17,5)6/h7-9,11H,10H2,1-6H3/q+1
InChIKeyOAISCNHZTNULFU-UHFFFAOYSA-N
XLogP4.23
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 54.23
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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1,2-xylene
CID 173422016
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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-2,2,4,4-tetramethyl-3H-pyrrol-1-ium?
The IUPAC name of 1-(2,6-dimethylphenyl)-2,2,4,4-tetramethyl-3H-pyrrol-1-ium (CID 171462893) is 1-(2,6-dimethylphenyl)-2,2,4,4-tetramethyl-3H-pyrrol-1-ium.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-2,2,4,4-tetramethyl-3H-pyrrol-1-ium?
The canonical SMILES for 1-(2,6-dimethylphenyl)-2,2,4,4-tetramethyl-3H-pyrrol-1-ium is Cc1cccc(C)c1[N+]1=CC(C)(C)CC1(C)C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-2,2,4,4-tetramethyl-3H-pyrrol-1-ium?
The InChIKey is OAISCNHZTNULFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N/c1-12-8-7-9-13(2)14(12)17-11-15(3,4)10-16(17,5)6/h7-9,11H,10H2,1-6H3/q+1.
What are the key properties of 1-(2,6-dimethylphenyl)-2,2,4,4-tetramethyl-3H-pyrrol-1-ium?
1-(2,6-dimethylphenyl)-2,2,4,4-tetramethyl-3H-pyrrol-1-ium has a molecular weight of 230.37 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-2,2,4,4-tetramethyl-3H-pyrrol-1-ium is sourced from PubChem (CID 171462893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).