1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide

C14H21BrINO2S — CID 73053506

IUPAC1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide
SMILESC[N+]1(CCS(=O)(=O)Cc2ccc(Br)cc2)CCCC1.[I-]
InChIInChI=1S/C14H21BrNO2S.HI/c1-16(8-2-3-9-16)10-11-19(17,18)12-13-4-6-14(15)7-5-13;/h4-7H,2-3,8-12H2,1H3;1H/q+1;/p-1
InChIKeyWEIKHQNSFDBJQB-UHFFFAOYSA-M
MW474.20 g/mol
LogP-0.39
Rot. Bonds5

About 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide

1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide (PubChem CID 73053506) has the molecular formula C14H21BrINO2S and a molecular weight of 474.20 g/mol. Its IUPAC name is 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide.

Molecular Properties

Compound Name1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide
PubChem CID73053506
Molecular FormulaC14H21BrINO2S
Molecular Weight474.20 g/mol
Exact Mass472.95
IUPAC Name1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide
SMILESC[N+]1(CCS(=O)(=O)Cc2ccc(Br)cc2)CCCC1.[I-]
InChIInChI=1S/C14H21BrNO2S.HI/c1-16(8-2-3-9-16)10-11-19(17,18)12-13-4-6-14(15)7-5-13;/h4-7H,2-3,8-12H2,1H3;1H/q+1;/p-1
InChIKeyWEIKHQNSFDBJQB-UHFFFAOYSA-M
XLogP-0.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.20
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide?
The IUPAC name of 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide (CID 73053506) is 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide.
What is the SMILES notation for 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide?
The canonical SMILES for 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide is C[N+]1(CCS(=O)(=O)Cc2ccc(Br)cc2)CCCC1.[I-].
What is the InChIKey of 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide?
The InChIKey is WEIKHQNSFDBJQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21BrNO2S.HI/c1-16(8-2-3-9-16)10-11-19(17,18)12-13-4-6-14(15)7-5-13;/h4-7H,2-3,8-12H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide?
1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide has a molecular weight of 474.20 g/mol, XLogP of -0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide is sourced from PubChem (CID 73053506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).