Epinastine hydrobromide

C16H16BrN3 — CID 3061907

IUPAC2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;hydrobromide
SMILESC1C2C3=CC=CC=C3CC4=CC=CC=C4N2C(=N1)N.Br
InChIInChI=1S/C16H15N3.BrH/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;/h1-8,15H,9-10H2,(H2,17,18);1H
InChIKeyADPMHRDERZTFIN-UHFFFAOYSA-N
MW330.22 g/mol
LogP—
Rot. Bonds

About Epinastine hydrobromide

Epinastine hydrobromide (PubChem CID 3061907) has the molecular formula C16H16BrN3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;hydrobromide.

Molecular Properties

Compound NameEpinastine hydrobromide
PubChem CID3061907
Molecular FormulaC16H16BrN3
Molecular Weight330.22 g/mol
Exact Mass329.05
IUPAC Name2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;hydrobromide
SMILESC1C2C3=CC=CC=C3CC4=CC=CC=C4N2C(=N1)N.Br
InChIInChI=1S/C16H15N3.BrH/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;/h1-8,15H,9-10H2,(H2,17,18);1H
InChIKeyADPMHRDERZTFIN-UHFFFAOYSA-N
XLogP—
TPSA41.60 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity378

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze Epinastine hydrobromide 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 Epinastine hydrobromide?
The IUPAC name of Epinastine hydrobromide (CID 3061907) is 2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;hydrobromide.
What is the SMILES notation for Epinastine hydrobromide?
The canonical SMILES for Epinastine hydrobromide is C1C2C3=CC=CC=C3CC4=CC=CC=C4N2C(=N1)N.Br.
What is the InChIKey of Epinastine hydrobromide?
The InChIKey is ADPMHRDERZTFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3.BrH/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;/h1-8,15H,9-10H2,(H2,17,18);1H.
What are the key properties of Epinastine hydrobromide?
Epinastine hydrobromide has a molecular weight of 330.22 g/mol, XLogP of not available, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Epinastine hydrobromide is sourced from PubChem (CID 3061907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).