(9-bromophenanthren-3-yl)-trimethylazanium

C17H17BrN+ — CID 45488198

IUPAC(9-bromophenanthren-3-yl)-trimethylazanium
SMILESC[N+](C)(C)c1ccc2cc(Br)c3ccccc3c2c1
InChIInChI=1S/C17H17BrN/c1-19(2,3)13-9-8-12-10-17(18)15-7-5-4-6-14(15)16(12)11-13/h4-11H,1-3H3/q+1
InChIKeyORXUFQKUSFRAPM-UHFFFAOYSA-N
MW315.23 g/mol
LogP4.95
Rot. Bonds1

About (9-bromophenanthren-3-yl)-trimethylazanium

(9-bromophenanthren-3-yl)-trimethylazanium (PubChem CID 45488198) has the molecular formula C17H17BrN+ and a molecular weight of 315.23 g/mol. Its IUPAC name is (9-bromophenanthren-3-yl)-trimethylazanium.

Molecular Properties

Compound Name(9-bromophenanthren-3-yl)-trimethylazanium
PubChem CID45488198
Molecular FormulaC17H17BrN+
Molecular Weight315.23 g/mol
Exact Mass314.05
IUPAC Name(9-bromophenanthren-3-yl)-trimethylazanium
SMILESC[N+](C)(C)c1ccc2cc(Br)c3ccccc3c2c1
InChIInChI=1S/C17H17BrN/c1-19(2,3)13-9-8-12-10-17(18)15-7-5-4-6-14(15)16(12)11-13/h4-11H,1-3H3/q+1
InChIKeyORXUFQKUSFRAPM-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (9-bromophenanthren-3-yl)-trimethylazanium 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 (9-bromophenanthren-3-yl)-trimethylazanium?
The IUPAC name of (9-bromophenanthren-3-yl)-trimethylazanium (CID 45488198) is (9-bromophenanthren-3-yl)-trimethylazanium.
What is the SMILES notation for (9-bromophenanthren-3-yl)-trimethylazanium?
The canonical SMILES for (9-bromophenanthren-3-yl)-trimethylazanium is C[N+](C)(C)c1ccc2cc(Br)c3ccccc3c2c1.
What is the InChIKey of (9-bromophenanthren-3-yl)-trimethylazanium?
The InChIKey is ORXUFQKUSFRAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN/c1-19(2,3)13-9-8-12-10-17(18)15-7-5-4-6-14(15)16(12)11-13/h4-11H,1-3H3/q+1.
What are the key properties of (9-bromophenanthren-3-yl)-trimethylazanium?
(9-bromophenanthren-3-yl)-trimethylazanium has a molecular weight of 315.23 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9-bromophenanthren-3-yl)-trimethylazanium is sourced from PubChem (CID 45488198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).