5-bromo-1-butyl-2,3,3-trimethylindol-1-ium iodide

C15H21BrIN — CID 139224253

IUPAC5-bromo-1-butyl-2,3,3-trimethylindol-1-ium iodide
SMILESCCCC[N+]1=C(C)C(C)(C)c2cc(Br)ccc21.[I-]
InChIInChI=1S/C15H21BrN.HI/c1-5-6-9-17-11(2)15(3,4)13-10-12(16)7-8-14(13)17;/h7-8,10H,5-6,9H2,1-4H3;1H/q+1;/p-1
InChIKeyXVEBRFMQRVYJHP-UHFFFAOYSA-M
MW422.15 g/mol
LogP1.65
Rot. Bonds3

About 5-bromo-1-butyl-2,3,3-trimethylindol-1-ium iodide

5-bromo-1-butyl-2,3,3-trimethylindol-1-ium iodide (PubChem CID 139224253) has the molecular formula C15H21BrIN and a molecular weight of 422.15 g/mol. Its IUPAC name is 5-bromo-1-butyl-2,3,3-trimethylindol-1-ium iodide.

Molecular Properties

Compound Name5-bromo-1-butyl-2,3,3-trimethylindol-1-ium iodide
PubChem CID139224253
Molecular FormulaC15H21BrIN
Molecular Weight422.15 g/mol
Exact Mass420.99
IUPAC Name5-bromo-1-butyl-2,3,3-trimethylindol-1-ium iodide
SMILESCCCC[N+]1=C(C)C(C)(C)c2cc(Br)ccc21.[I-]
InChIInChI=1S/C15H21BrN.HI/c1-5-6-9-17-11(2)15(3,4)13-10-12(16)7-8-14(13)17;/h7-8,10H,5-6,9H2,1-4H3;1H/q+1;/p-1
InChIKeyXVEBRFMQRVYJHP-UHFFFAOYSA-M
XLogP1.65
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.15
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-butyl-2,3,3-trimethylindol-1-ium iodide?
The IUPAC name of 5-bromo-1-butyl-2,3,3-trimethylindol-1-ium iodide (CID 139224253) is 5-bromo-1-butyl-2,3,3-trimethylindol-1-ium iodide.
What is the SMILES notation for 5-bromo-1-butyl-2,3,3-trimethylindol-1-ium iodide?
The canonical SMILES for 5-bromo-1-butyl-2,3,3-trimethylindol-1-ium iodide is CCCC[N+]1=C(C)C(C)(C)c2cc(Br)ccc21.[I-].
What is the InChIKey of 5-bromo-1-butyl-2,3,3-trimethylindol-1-ium iodide?
The InChIKey is XVEBRFMQRVYJHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21BrN.HI/c1-5-6-9-17-11(2)15(3,4)13-10-12(16)7-8-14(13)17;/h7-8,10H,5-6,9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 5-bromo-1-butyl-2,3,3-trimethylindol-1-ium iodide?
5-bromo-1-butyl-2,3,3-trimethylindol-1-ium iodide has a molecular weight of 422.15 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-butyl-2,3,3-trimethylindol-1-ium iodide is sourced from PubChem (CID 139224253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).