4-bromo-1,1-dimethyl-2,3,6,7-tetrahydroindol-1-ium

C10H15BrN+ — CID 70412754

IUPAC4-bromo-1,1-dimethyl-2,3,6,7-tetrahydroindol-1-ium
SMILESC[N+]1(C)CCC2=C1CCC=C2Br
InChIInChI=1S/C10H15BrN/c1-12(2)7-6-8-9(11)4-3-5-10(8)12/h4H,3,5-7H2,1-2H3/q+1
InChIKeyAMCJUMIGPUWNTJ-UHFFFAOYSA-N
MW229.14 g/mol
LogP2.79
Rot. Bonds

About 4-bromo-1,1-dimethyl-2,3,6,7-tetrahydroindol-1-ium

4-bromo-1,1-dimethyl-2,3,6,7-tetrahydroindol-1-ium (PubChem CID 70412754) has the molecular formula C10H15BrN+ and a molecular weight of 229.14 g/mol. Its IUPAC name is 4-bromo-1,1-dimethyl-2,3,6,7-tetrahydroindol-1-ium.

Molecular Properties

Compound Name4-bromo-1,1-dimethyl-2,3,6,7-tetrahydroindol-1-ium
PubChem CID70412754
Molecular FormulaC10H15BrN+
Molecular Weight229.14 g/mol
Exact Mass228.04
IUPAC Name4-bromo-1,1-dimethyl-2,3,6,7-tetrahydroindol-1-ium
SMILESC[N+]1(C)CCC2=C1CCC=C2Br
InChIInChI=1S/C10H15BrN/c1-12(2)7-6-8-9(11)4-3-5-10(8)12/h4H,3,5-7H2,1-2H3/q+1
InChIKeyAMCJUMIGPUWNTJ-UHFFFAOYSA-N
XLogP2.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.14
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,1-dimethyl-2,3,6,7-tetrahydroindol-1-ium?
The IUPAC name of 4-bromo-1,1-dimethyl-2,3,6,7-tetrahydroindol-1-ium (CID 70412754) is 4-bromo-1,1-dimethyl-2,3,6,7-tetrahydroindol-1-ium.
What is the SMILES notation for 4-bromo-1,1-dimethyl-2,3,6,7-tetrahydroindol-1-ium?
The canonical SMILES for 4-bromo-1,1-dimethyl-2,3,6,7-tetrahydroindol-1-ium is C[N+]1(C)CCC2=C1CCC=C2Br.
What is the InChIKey of 4-bromo-1,1-dimethyl-2,3,6,7-tetrahydroindol-1-ium?
The InChIKey is AMCJUMIGPUWNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN/c1-12(2)7-6-8-9(11)4-3-5-10(8)12/h4H,3,5-7H2,1-2H3/q+1.
What are the key properties of 4-bromo-1,1-dimethyl-2,3,6,7-tetrahydroindol-1-ium?
4-bromo-1,1-dimethyl-2,3,6,7-tetrahydroindol-1-ium has a molecular weight of 229.14 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,1-dimethyl-2,3,6,7-tetrahydroindol-1-ium is sourced from PubChem (CID 70412754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).