3,4-dibromo-1-methyl-1-(2-phenylethyl)phospholan-1-ium

C13H18Br2P+ — CID 6332883

IUPAC3,4-dibromo-1-methyl-1-(2-phenylethyl)phospholan-1-ium
SMILESC[P+]1(CCc2ccccc2)CC(Br)C(Br)C1
InChIInChI=1S/C13H18Br2P/c1-16(9-12(14)13(15)10-16)8-7-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/q+1
InChIKeySULBQFMNGDLDNG-UHFFFAOYSA-N
MW365.07 g/mol
LogP4.42
Rot. Bonds3

About 3,4-dibromo-1-methyl-1-(2-phenylethyl)phospholan-1-ium

3,4-dibromo-1-methyl-1-(2-phenylethyl)phospholan-1-ium (PubChem CID 6332883) has the molecular formula C13H18Br2P+ and a molecular weight of 365.07 g/mol. Its IUPAC name is 3,4-dibromo-1-methyl-1-(2-phenylethyl)phospholan-1-ium.

Molecular Properties

Compound Name3,4-dibromo-1-methyl-1-(2-phenylethyl)phospholan-1-ium
PubChem CID6332883
Molecular FormulaC13H18Br2P+
Molecular Weight365.07 g/mol
Exact Mass362.95
IUPAC Name3,4-dibromo-1-methyl-1-(2-phenylethyl)phospholan-1-ium
SMILESC[P+]1(CCc2ccccc2)CC(Br)C(Br)C1
InChIInChI=1S/C13H18Br2P/c1-16(9-12(14)13(15)10-16)8-7-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/q+1
InChIKeySULBQFMNGDLDNG-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.07
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-1-methyl-1-(2-phenylethyl)phospholan-1-ium?
The IUPAC name of 3,4-dibromo-1-methyl-1-(2-phenylethyl)phospholan-1-ium (CID 6332883) is 3,4-dibromo-1-methyl-1-(2-phenylethyl)phospholan-1-ium.
What is the SMILES notation for 3,4-dibromo-1-methyl-1-(2-phenylethyl)phospholan-1-ium?
The canonical SMILES for 3,4-dibromo-1-methyl-1-(2-phenylethyl)phospholan-1-ium is C[P+]1(CCc2ccccc2)CC(Br)C(Br)C1.
What is the InChIKey of 3,4-dibromo-1-methyl-1-(2-phenylethyl)phospholan-1-ium?
The InChIKey is SULBQFMNGDLDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2P/c1-16(9-12(14)13(15)10-16)8-7-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/q+1.
What are the key properties of 3,4-dibromo-1-methyl-1-(2-phenylethyl)phospholan-1-ium?
3,4-dibromo-1-methyl-1-(2-phenylethyl)phospholan-1-ium has a molecular weight of 365.07 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-1-methyl-1-(2-phenylethyl)phospholan-1-ium is sourced from PubChem (CID 6332883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).