2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol bromide

C13H19BrINO — CID 137375639

IUPAC2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol bromide
SMILESOCC[N+]1(Cc2ccc(I)cc2)CCCC1.[Br-]
InChIInChI=1S/C13H19INO.BrH/c14-13-5-3-12(4-6-13)11-15(9-10-16)7-1-2-8-15;/h3-6,16H,1-2,7-11H2;1H/q+1;/p-1
InChIKeyFMIBRQJCXFBRPU-UHFFFAOYSA-M
MW412.11 g/mol
LogP-0.60
Rot. Bonds4

About 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol bromide

2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol bromide (PubChem CID 137375639) has the molecular formula C13H19BrINO and a molecular weight of 412.11 g/mol. Its IUPAC name is 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol bromide.

Molecular Properties

Compound Name2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol bromide
PubChem CID137375639
Molecular FormulaC13H19BrINO
Molecular Weight412.11 g/mol
Exact Mass410.97
IUPAC Name2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol bromide
SMILESOCC[N+]1(Cc2ccc(I)cc2)CCCC1.[Br-]
InChIInChI=1S/C13H19INO.BrH/c14-13-5-3-12(4-6-13)11-15(9-10-16)7-1-2-8-15;/h3-6,16H,1-2,7-11H2;1H/q+1;/p-1
InChIKeyFMIBRQJCXFBRPU-UHFFFAOYSA-M
XLogP-0.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.11
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol bromide?
The IUPAC name of 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol bromide (CID 137375639) is 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol bromide.
What is the SMILES notation for 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol bromide?
The canonical SMILES for 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol bromide is OCC[N+]1(Cc2ccc(I)cc2)CCCC1.[Br-].
What is the InChIKey of 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol bromide?
The InChIKey is FMIBRQJCXFBRPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19INO.BrH/c14-13-5-3-12(4-6-13)11-15(9-10-16)7-1-2-8-15;/h3-6,16H,1-2,7-11H2;1H/q+1;/p-1.
What are the key properties of 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol bromide?
2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol bromide has a molecular weight of 412.11 g/mol, XLogP of -0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-iodophenyl)methyl]pyrrolidin-1-ium-1-yl]ethanol bromide is sourced from PubChem (CID 137375639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).