1-tert-butyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide

C17H26BrNSe — CID 10927559

IUPAC1-tert-butyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide
SMILESCC1(C)C=[N+](C(C)(C)C)C(C[Se]c2ccccc2)C1.[Br-]
InChIInChI=1S/C17H26NSe.BrH/c1-16(2,3)18-13-17(4,5)11-14(18)12-19-15-9-7-6-8-10-15;/h6-10,13-14H,11-12H2,1-5H3;1H/q+1;/p-1
InChIKeyQSFSWHIASGAWPM-UHFFFAOYSA-M
MW403.27 g/mol
LogP0.12
Rot. Bonds3

About 1-tert-butyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide

1-tert-butyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide (PubChem CID 10927559) has the molecular formula C17H26BrNSe and a molecular weight of 403.27 g/mol. Its IUPAC name is 1-tert-butyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide.

Molecular Properties

Compound Name1-tert-butyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide
PubChem CID10927559
Molecular FormulaC17H26BrNSe
Molecular Weight403.27 g/mol
Exact Mass403.04
IUPAC Name1-tert-butyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide
SMILESCC1(C)C=[N+](C(C)(C)C)C(C[Se]c2ccccc2)C1.[Br-]
InChIInChI=1S/C17H26NSe.BrH/c1-16(2,3)18-13-17(4,5)11-14(18)12-19-15-9-7-6-8-10-15;/h6-10,13-14H,11-12H2,1-5H3;1H/q+1;/p-1
InChIKeyQSFSWHIASGAWPM-UHFFFAOYSA-M
XLogP0.12
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 50.12
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-tert-butyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide?
The IUPAC name of 1-tert-butyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide (CID 10927559) is 1-tert-butyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide.
What is the SMILES notation for 1-tert-butyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide?
The canonical SMILES for 1-tert-butyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide is CC1(C)C=[N+](C(C)(C)C)C(C[Se]c2ccccc2)C1.[Br-].
What is the InChIKey of 1-tert-butyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide?
The InChIKey is QSFSWHIASGAWPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26NSe.BrH/c1-16(2,3)18-13-17(4,5)11-14(18)12-19-15-9-7-6-8-10-15;/h6-10,13-14H,11-12H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 1-tert-butyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide?
1-tert-butyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide has a molecular weight of 403.27 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4,4-dimethyl-2-(phenylselanylmethyl)-2,3-dihydropyrrol-1-ium bromide is sourced from PubChem (CID 10927559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).