N-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide

C27H22BrN3 — CID 54601853

IUPACN-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide
SMILES[Br-].c1ccc(N/N=C(/C[n+]2cc3ccccc3c3ccccc32)c2ccccc2)cc1
InChIInChI=1S/C27H22N3.BrH/c1-3-11-21(12-4-1)26(29-28-23-14-5-2-6-15-23)20-30-19-22-13-7-8-16-24(22)25-17-9-10-18-27(25)30;/h1-19,28H,20H2;1H/q+1;/p-1/b29-26-;
InChIKeyBLYZRHUWFKLKBA-DJUUNRNFSA-M
MW468.40 g/mol
LogP2.80
Rot. Bonds5

About N-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide

N-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide (PubChem CID 54601853) has the molecular formula C27H22BrN3 and a molecular weight of 468.40 g/mol. Its IUPAC name is N-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide.

Molecular Properties

Compound NameN-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide
PubChem CID54601853
Molecular FormulaC27H22BrN3
Molecular Weight468.40 g/mol
Exact Mass467.10
IUPAC NameN-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide
SMILES[Br-].c1ccc(N/N=C(/C[n+]2cc3ccccc3c3ccccc32)c2ccccc2)cc1
InChIInChI=1S/C27H22N3.BrH/c1-3-11-21(12-4-1)26(29-28-23-14-5-2-6-15-23)20-30-19-22-13-7-8-16-24(22)25-17-9-10-18-27(25)30;/h1-19,28H,20H2;1H/q+1;/p-1/b29-26-;
InChIKeyBLYZRHUWFKLKBA-DJUUNRNFSA-M
XLogP2.80
TPSA28.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide 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 N-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide?
The IUPAC name of N-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide (CID 54601853) is N-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide.
What is the SMILES notation for N-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide?
The canonical SMILES for N-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide is [Br-].c1ccc(N/N=C(/C[n+]2cc3ccccc3c3ccccc32)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide?
The InChIKey is BLYZRHUWFKLKBA-DJUUNRNFSA-M. The full InChI is InChI=1S/C27H22N3.BrH/c1-3-11-21(12-4-1)26(29-28-23-14-5-2-6-15-23)20-30-19-22-13-7-8-16-24(22)25-17-9-10-18-27(25)30;/h1-19,28H,20H2;1H/q+1;/p-1/b29-26-;.
What are the key properties of N-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide?
N-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide has a molecular weight of 468.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide is sourced from PubChem (CID 54601853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).