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

C18H26BrIN2 — CID 70686040

IUPAC2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide
SMILESCC(C)=CCn1cc(CC[N+](C)(C)C)c2ccc(Br)cc21.[I-]
InChIInChI=1S/C18H26BrN2.HI/c1-14(2)8-10-20-13-15(9-11-21(3,4)5)17-7-6-16(19)12-18(17)20;/h6-8,12-13H,9-11H2,1-5H3;1H/q+1;/p-1
InChIKeySYZLMAGGBUIBOQ-UHFFFAOYSA-M
MW477.23 g/mol
LogP1.62
Rot. Bonds5

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

2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide (PubChem CID 70686040) has the molecular formula C18H26BrIN2 and a molecular weight of 477.23 g/mol. Its IUPAC name is 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide
PubChem CID70686040
Molecular FormulaC18H26BrIN2
Molecular Weight477.23 g/mol
Exact Mass476.03
IUPAC Name2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide
SMILESCC(C)=CCn1cc(CC[N+](C)(C)C)c2ccc(Br)cc21.[I-]
InChIInChI=1S/C18H26BrN2.HI/c1-14(2)8-10-20-13-15(9-11-21(3,4)5)17-7-6-16(19)12-18(17)20;/h6-8,12-13H,9-11H2,1-5H3;1H/q+1;/p-1
InChIKeySYZLMAGGBUIBOQ-UHFFFAOYSA-M
XLogP1.62
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.23
LogP ≤ 51.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide?
The IUPAC name of 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide (CID 70686040) is 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide?
The canonical SMILES for 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide is CC(C)=CCn1cc(CC[N+](C)(C)C)c2ccc(Br)cc21.[I-].
What is the InChIKey of 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide?
The InChIKey is SYZLMAGGBUIBOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26BrN2.HI/c1-14(2)8-10-20-13-15(9-11-21(3,4)5)17-7-6-16(19)12-18(17)20;/h6-8,12-13H,9-11H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide?
2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide has a molecular weight of 477.23 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-trimethylazanium iodide is sourced from PubChem (CID 70686040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).