1-benzyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium

C20H24NSe+ — CID 16750634

IUPAC1-benzyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium
SMILESCC1(C)C=[N+](Cc2ccccc2)C(C[Se]c2ccccc2)C1
InChIInChI=1S/C20H24NSe/c1-20(2)13-18(15-22-19-11-7-4-8-12-19)21(16-20)14-17-9-5-3-6-10-17/h3-12,16,18H,13-15H2,1-2H3/q+1
InChIKeyQQWNIVSWCIHJPP-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.52
Rot. Bonds5

About 1-benzyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium

1-benzyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium (PubChem CID 16750634) has the molecular formula C20H24NSe+ and a molecular weight of 357.38 g/mol. Its IUPAC name is 1-benzyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium.

Molecular Properties

Compound Name1-benzyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium
PubChem CID16750634
Molecular FormulaC20H24NSe+
Molecular Weight357.38 g/mol
Exact Mass358.11
IUPAC Name1-benzyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium
SMILESCC1(C)C=[N+](Cc2ccccc2)C(C[Se]c2ccccc2)C1
InChIInChI=1S/C20H24NSe/c1-20(2)13-18(15-22-19-11-7-4-8-12-19)21(16-20)14-17-9-5-3-6-10-17/h3-12,16,18H,13-15H2,1-2H3/q+1
InChIKeyQQWNIVSWCIHJPP-UHFFFAOYSA-N
XLogP3.52
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-benzyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium?
The IUPAC name of 1-benzyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium (CID 16750634) is 1-benzyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium.
What is the SMILES notation for 1-benzyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium?
The canonical SMILES for 1-benzyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium is CC1(C)C=[N+](Cc2ccccc2)C(C[Se]c2ccccc2)C1.
What is the InChIKey of 1-benzyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium?
The InChIKey is QQWNIVSWCIHJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NSe/c1-20(2)13-18(15-22-19-11-7-4-8-12-19)21(16-20)14-17-9-5-3-6-10-17/h3-12,16,18H,13-15H2,1-2H3/q+1.
What are the key properties of 1-benzyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium?
1-benzyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium has a molecular weight of 357.38 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium is sourced from PubChem (CID 16750634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).