[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide

C17H24BrIN2 — CID 70694414

IUPAC[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide
SMILESCC(C)=CCn1cc(C[N+](C)(C)C)c2ccc(Br)cc21.[I-]
InChIInChI=1S/C17H24BrN2.HI/c1-13(2)8-9-19-11-14(12-20(3,4)5)16-7-6-15(18)10-17(16)19;/h6-8,10-11H,9,12H2,1-5H3;1H/q+1;/p-1
InChIKeyDSKVKYMPYADCSK-UHFFFAOYSA-M
MW463.20 g/mol
LogP1.58
Rot. Bonds4

About [6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide

[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide (PubChem CID 70694414) has the molecular formula C17H24BrIN2 and a molecular weight of 463.20 g/mol. Its IUPAC name is [6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide.

Molecular Properties

Compound Name[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide
PubChem CID70694414
Molecular FormulaC17H24BrIN2
Molecular Weight463.20 g/mol
Exact Mass462.02
IUPAC Name[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide
SMILESCC(C)=CCn1cc(C[N+](C)(C)C)c2ccc(Br)cc21.[I-]
InChIInChI=1S/C17H24BrN2.HI/c1-13(2)8-9-19-11-14(12-20(3,4)5)16-7-6-15(18)10-17(16)19;/h6-8,10-11H,9,12H2,1-5H3;1H/q+1;/p-1
InChIKeyDSKVKYMPYADCSK-UHFFFAOYSA-M
XLogP1.58
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide?
The IUPAC name of [6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide (CID 70694414) is [6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide.
What is the SMILES notation for [6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide?
The canonical SMILES for [6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide is CC(C)=CCn1cc(C[N+](C)(C)C)c2ccc(Br)cc21.[I-].
What is the InChIKey of [6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide?
The InChIKey is DSKVKYMPYADCSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24BrN2.HI/c1-13(2)8-9-19-11-14(12-20(3,4)5)16-7-6-15(18)10-17(16)19;/h6-8,10-11H,9,12H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide?
[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide has a molecular weight of 463.20 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]methyl-trimethylazanium iodide is sourced from PubChem (CID 70694414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).