4,4-dimethyl-1-[(1R)-1-phenylethyl]-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide

C21H26BrNSe — CID 16750635

IUPAC4,4-dimethyl-1-[(1R)-1-phenylethyl]-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide
SMILESC[C@H](c1ccccc1)[N+]1=CC(C)(C)CC1C[Se]c1ccccc1.[Br-]
InChIInChI=1S/C21H26NSe.BrH/c1-17(18-10-6-4-7-11-18)22-16-21(2,3)14-19(22)15-23-20-12-8-5-9-13-20;/h4-13,16-17,19H,14-15H2,1-3H3;1H/q+1;/p-1/t17-,19?;/m1./s1
InChIKeyUXJIREXOESNGNM-OWXCZVATSA-M
MW451.31 g/mol
LogP1.08
Rot. Bonds5

About 4,4-dimethyl-1-[(1R)-1-phenylethyl]-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide

4,4-dimethyl-1-[(1R)-1-phenylethyl]-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide (PubChem CID 16750635) has the molecular formula C21H26BrNSe and a molecular weight of 451.31 g/mol. Its IUPAC name is 4,4-dimethyl-1-[(1R)-1-phenylethyl]-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide.

Molecular Properties

Compound Name4,4-dimethyl-1-[(1R)-1-phenylethyl]-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide
PubChem CID16750635
Molecular FormulaC21H26BrNSe
Molecular Weight451.31 g/mol
Exact Mass451.04
IUPAC Name4,4-dimethyl-1-[(1R)-1-phenylethyl]-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide
SMILESC[C@H](c1ccccc1)[N+]1=CC(C)(C)CC1C[Se]c1ccccc1.[Br-]
InChIInChI=1S/C21H26NSe.BrH/c1-17(18-10-6-4-7-11-18)22-16-21(2,3)14-19(22)15-23-20-12-8-5-9-13-20;/h4-13,16-17,19H,14-15H2,1-3H3;1H/q+1;/p-1/t17-,19?;/m1./s1
InChIKeyUXJIREXOESNGNM-OWXCZVATSA-M
XLogP1.08
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 51.08
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 4,4-dimethyl-1-[(1R)-1-phenylethyl]-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide?
The IUPAC name of 4,4-dimethyl-1-[(1R)-1-phenylethyl]-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide (CID 16750635) is 4,4-dimethyl-1-[(1R)-1-phenylethyl]-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide.
What is the SMILES notation for 4,4-dimethyl-1-[(1R)-1-phenylethyl]-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide?
The canonical SMILES for 4,4-dimethyl-1-[(1R)-1-phenylethyl]-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide is C[C@H](c1ccccc1)[N+]1=CC(C)(C)CC1C[Se]c1ccccc1.[Br-].
What is the InChIKey of 4,4-dimethyl-1-[(1R)-1-phenylethyl]-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide?
The InChIKey is UXJIREXOESNGNM-OWXCZVATSA-M. The full InChI is InChI=1S/C21H26NSe.BrH/c1-17(18-10-6-4-7-11-18)22-16-21(2,3)14-19(22)15-23-20-12-8-5-9-13-20;/h4-13,16-17,19H,14-15H2,1-3H3;1H/q+1;/p-1/t17-,19?;/m1./s1.
What are the key properties of 4,4-dimethyl-1-[(1R)-1-phenylethyl]-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide?
4,4-dimethyl-1-[(1R)-1-phenylethyl]-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide has a molecular weight of 451.31 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[(1R)-1-phenylethyl]-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide is sourced from PubChem (CID 16750635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).