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

C15H22IN — CID 22635225

IUPAC1-butyl-2,3,3-trimethylindol-1-ium iodide
SMILESCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C15H22N.HI/c1-5-6-11-16-12(2)15(3,4)13-9-7-8-10-14(13)16;/h7-10H,5-6,11H2,1-4H3;1H/q+1;/p-1
InChIKeyIRFPZGGBKVIINP-UHFFFAOYSA-M
MW343.25 g/mol
LogP0.89
Rot. Bonds3

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

1-butyl-2,3,3-trimethylindol-1-ium iodide (PubChem CID 22635225) has the molecular formula C15H22IN and a molecular weight of 343.25 g/mol. Its IUPAC name is 1-butyl-2,3,3-trimethylindol-1-ium iodide.

Molecular Properties

Compound Name1-butyl-2,3,3-trimethylindol-1-ium iodide
PubChem CID22635225
Molecular FormulaC15H22IN
Molecular Weight343.25 g/mol
Exact Mass343.08
IUPAC Name1-butyl-2,3,3-trimethylindol-1-ium iodide
SMILESCCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-]
InChIInChI=1S/C15H22N.HI/c1-5-6-11-16-12(2)15(3,4)13-9-7-8-10-14(13)16;/h7-10H,5-6,11H2,1-4H3;1H/q+1;/p-1
InChIKeyIRFPZGGBKVIINP-UHFFFAOYSA-M
XLogP0.89
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 50.89
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 1-butyl-2,3,3-trimethylindol-1-ium iodide?
The IUPAC name of 1-butyl-2,3,3-trimethylindol-1-ium iodide (CID 22635225) is 1-butyl-2,3,3-trimethylindol-1-ium iodide.
What is the SMILES notation for 1-butyl-2,3,3-trimethylindol-1-ium iodide?
The canonical SMILES for 1-butyl-2,3,3-trimethylindol-1-ium iodide is CCCC[N+]1=C(C)C(C)(C)c2ccccc21.[I-].
What is the InChIKey of 1-butyl-2,3,3-trimethylindol-1-ium iodide?
The InChIKey is IRFPZGGBKVIINP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22N.HI/c1-5-6-11-16-12(2)15(3,4)13-9-7-8-10-14(13)16;/h7-10H,5-6,11H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-2,3,3-trimethylindol-1-ium iodide?
1-butyl-2,3,3-trimethylindol-1-ium iodide has a molecular weight of 343.25 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3,3-trimethylindol-1-ium iodide is sourced from PubChem (CID 22635225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).