4,4-dimethyl-2-(phenylselanylmethyl)-1-propan-2-yl-2,3-dihydropyrrol-1-ium bromide

C16H24BrNSe — CID 134924980

IUPAC4,4-dimethyl-2-(phenylselanylmethyl)-1-propan-2-yl-2,3-dihydropyrrol-1-ium bromide
SMILESCC(C)[N+]1=CC(C)(C)CC1C[Se]c1ccccc1.[Br-]
InChIInChI=1S/C16H24NSe.BrH/c1-13(2)17-12-16(3,4)10-14(17)11-18-15-8-6-5-7-9-15;/h5-9,12-14H,10-11H2,1-4H3;1H/q+1;/p-1
InChIKeyGNDWUAFQDUSSAJ-UHFFFAOYSA-M
MW389.24 g/mol
LogP-0.27
Rot. Bonds4

About 4,4-dimethyl-2-(phenylselanylmethyl)-1-propan-2-yl-2,3-dihydropyrrol-1-ium bromide

4,4-dimethyl-2-(phenylselanylmethyl)-1-propan-2-yl-2,3-dihydropyrrol-1-ium bromide (PubChem CID 134924980) has the molecular formula C16H24BrNSe and a molecular weight of 389.24 g/mol. Its IUPAC name is 4,4-dimethyl-2-(phenylselanylmethyl)-1-propan-2-yl-2,3-dihydropyrrol-1-ium bromide.

Molecular Properties

Compound Name4,4-dimethyl-2-(phenylselanylmethyl)-1-propan-2-yl-2,3-dihydropyrrol-1-ium bromide
PubChem CID134924980
Molecular FormulaC16H24BrNSe
Molecular Weight389.24 g/mol
Exact Mass389.03
IUPAC Name4,4-dimethyl-2-(phenylselanylmethyl)-1-propan-2-yl-2,3-dihydropyrrol-1-ium bromide
SMILESCC(C)[N+]1=CC(C)(C)CC1C[Se]c1ccccc1.[Br-]
InChIInChI=1S/C16H24NSe.BrH/c1-13(2)17-12-16(3,4)10-14(17)11-18-15-8-6-5-7-9-15;/h5-9,12-14H,10-11H2,1-4H3;1H/q+1;/p-1
InChIKeyGNDWUAFQDUSSAJ-UHFFFAOYSA-M
XLogP-0.27
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 5-0.27
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-2-(phenylselanylmethyl)-1-propan-2-yl-2,3-dihydropyrrol-1-ium bromide?
The IUPAC name of 4,4-dimethyl-2-(phenylselanylmethyl)-1-propan-2-yl-2,3-dihydropyrrol-1-ium bromide (CID 134924980) is 4,4-dimethyl-2-(phenylselanylmethyl)-1-propan-2-yl-2,3-dihydropyrrol-1-ium bromide.
What is the SMILES notation for 4,4-dimethyl-2-(phenylselanylmethyl)-1-propan-2-yl-2,3-dihydropyrrol-1-ium bromide?
The canonical SMILES for 4,4-dimethyl-2-(phenylselanylmethyl)-1-propan-2-yl-2,3-dihydropyrrol-1-ium bromide is CC(C)[N+]1=CC(C)(C)CC1C[Se]c1ccccc1.[Br-].
What is the InChIKey of 4,4-dimethyl-2-(phenylselanylmethyl)-1-propan-2-yl-2,3-dihydropyrrol-1-ium bromide?
The InChIKey is GNDWUAFQDUSSAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24NSe.BrH/c1-13(2)17-12-16(3,4)10-14(17)11-18-15-8-6-5-7-9-15;/h5-9,12-14H,10-11H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 4,4-dimethyl-2-(phenylselanylmethyl)-1-propan-2-yl-2,3-dihydropyrrol-1-ium bromide?
4,4-dimethyl-2-(phenylselanylmethyl)-1-propan-2-yl-2,3-dihydropyrrol-1-ium bromide has a molecular weight of 389.24 g/mol, XLogP of -0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(phenylselanylmethyl)-1-propan-2-yl-2,3-dihydropyrrol-1-ium bromide is sourced from PubChem (CID 134924980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).