2-(4-bromophenyl)sulfanylethyl-ethyl-dimethylazanium iodide

C12H19BrINS — CID 21150026

IUPAC2-(4-bromophenyl)sulfanylethyl-ethyl-dimethylazanium iodide
SMILESCC[N+](C)(C)CCSc1ccc(Br)cc1.[I-]
InChIInChI=1S/C12H19BrNS.HI/c1-4-14(2,3)9-10-15-12-7-5-11(13)6-8-12;/h5-8H,4,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyWLHCVUVQKSSPKV-UHFFFAOYSA-M
MW416.17 g/mol
LogP0.64
Rot. Bonds5

About 2-(4-bromophenyl)sulfanylethyl-ethyl-dimethylazanium iodide

2-(4-bromophenyl)sulfanylethyl-ethyl-dimethylazanium iodide (PubChem CID 21150026) has the molecular formula C12H19BrINS and a molecular weight of 416.17 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanylethyl-ethyl-dimethylazanium iodide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanylethyl-ethyl-dimethylazanium iodide
PubChem CID21150026
Molecular FormulaC12H19BrINS
Molecular Weight416.17 g/mol
Exact Mass414.95
IUPAC Name2-(4-bromophenyl)sulfanylethyl-ethyl-dimethylazanium iodide
SMILESCC[N+](C)(C)CCSc1ccc(Br)cc1.[I-]
InChIInChI=1S/C12H19BrNS.HI/c1-4-14(2,3)9-10-15-12-7-5-11(13)6-8-12;/h5-8H,4,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyWLHCVUVQKSSPKV-UHFFFAOYSA-M
XLogP0.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.17
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(4-bromophenyl)sulfanylethyl-ethyl-dimethylazanium iodide?
The IUPAC name of 2-(4-bromophenyl)sulfanylethyl-ethyl-dimethylazanium iodide (CID 21150026) is 2-(4-bromophenyl)sulfanylethyl-ethyl-dimethylazanium iodide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanylethyl-ethyl-dimethylazanium iodide?
The canonical SMILES for 2-(4-bromophenyl)sulfanylethyl-ethyl-dimethylazanium iodide is CC[N+](C)(C)CCSc1ccc(Br)cc1.[I-].
What is the InChIKey of 2-(4-bromophenyl)sulfanylethyl-ethyl-dimethylazanium iodide?
The InChIKey is WLHCVUVQKSSPKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19BrNS.HI/c1-4-14(2,3)9-10-15-12-7-5-11(13)6-8-12;/h5-8H,4,9-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(4-bromophenyl)sulfanylethyl-ethyl-dimethylazanium iodide?
2-(4-bromophenyl)sulfanylethyl-ethyl-dimethylazanium iodide has a molecular weight of 416.17 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanylethyl-ethyl-dimethylazanium iodide is sourced from PubChem (CID 21150026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).