(6-butyl-7H-cyclopenta[f][1,3]benzodioxol-7-yl)-trimethylazanium iodide

C17H24INO2 — CID 3067071

IUPAC(6-butyl-7H-cyclopenta[f][1,3]benzodioxol-7-yl)-trimethylazanium iodide
SMILESCCCCC1=Cc2cc3c(cc2C1[N+](C)(C)C)OCO3.[I-]
InChIInChI=1S/C17H24NO2.HI/c1-5-6-7-12-8-13-9-15-16(20-11-19-15)10-14(13)17(12)18(2,3)4;/h8-10,17H,5-7,11H2,1-4H3;1H/q+1;/p-1
InChIKeyGZOSMGZVAADBNJ-UHFFFAOYSA-M
MW401.29 g/mol
LogP0.75
Rot. Bonds4

About (6-butyl-7H-cyclopenta[f][1,3]benzodioxol-7-yl)-trimethylazanium iodide

(6-butyl-7H-cyclopenta[f][1,3]benzodioxol-7-yl)-trimethylazanium iodide (PubChem CID 3067071) has the molecular formula C17H24INO2 and a molecular weight of 401.29 g/mol. Its IUPAC name is (6-butyl-7H-cyclopenta[f][1,3]benzodioxol-7-yl)-trimethylazanium iodide.

Molecular Properties

Compound Name(6-butyl-7H-cyclopenta[f][1,3]benzodioxol-7-yl)-trimethylazanium iodide
PubChem CID3067071
Molecular FormulaC17H24INO2
Molecular Weight401.29 g/mol
Exact Mass401.09
IUPAC Name(6-butyl-7H-cyclopenta[f][1,3]benzodioxol-7-yl)-trimethylazanium iodide
SMILESCCCCC1=Cc2cc3c(cc2C1[N+](C)(C)C)OCO3.[I-]
InChIInChI=1S/C17H24NO2.HI/c1-5-6-7-12-8-13-9-15-16(20-11-19-15)10-14(13)17(12)18(2,3)4;/h8-10,17H,5-7,11H2,1-4H3;1H/q+1;/p-1
InChIKeyGZOSMGZVAADBNJ-UHFFFAOYSA-M
XLogP0.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 50.75
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 (6-butyl-7H-cyclopenta[f][1,3]benzodioxol-7-yl)-trimethylazanium iodide?
The IUPAC name of (6-butyl-7H-cyclopenta[f][1,3]benzodioxol-7-yl)-trimethylazanium iodide (CID 3067071) is (6-butyl-7H-cyclopenta[f][1,3]benzodioxol-7-yl)-trimethylazanium iodide.
What is the SMILES notation for (6-butyl-7H-cyclopenta[f][1,3]benzodioxol-7-yl)-trimethylazanium iodide?
The canonical SMILES for (6-butyl-7H-cyclopenta[f][1,3]benzodioxol-7-yl)-trimethylazanium iodide is CCCCC1=Cc2cc3c(cc2C1[N+](C)(C)C)OCO3.[I-].
What is the InChIKey of (6-butyl-7H-cyclopenta[f][1,3]benzodioxol-7-yl)-trimethylazanium iodide?
The InChIKey is GZOSMGZVAADBNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24NO2.HI/c1-5-6-7-12-8-13-9-15-16(20-11-19-15)10-14(13)17(12)18(2,3)4;/h8-10,17H,5-7,11H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (6-butyl-7H-cyclopenta[f][1,3]benzodioxol-7-yl)-trimethylazanium iodide?
(6-butyl-7H-cyclopenta[f][1,3]benzodioxol-7-yl)-trimethylazanium iodide has a molecular weight of 401.29 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butyl-7H-cyclopenta[f][1,3]benzodioxol-7-yl)-trimethylazanium iodide is sourced from PubChem (CID 3067071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).