4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline

C21H19N2O+ — CID 24841116

IUPAC4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline
SMILESCOc1ccc2c3ccccc3c(-c3ccc(N)cc3)[n+](C)c2c1
InChIInChI=1S/C21H18N2O/c1-23-20-13-16(24-2)11-12-18(20)17-5-3-4-6-19(17)21(23)14-7-9-15(22)10-8-14/h3-13,22H,1-2H3/p+1
InChIKeyOUCLZQKKKKJWPY-UHFFFAOYSA-O
MW315.40 g/mol
LogP4.08
Rot. Bonds2

About 4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline

4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline (PubChem CID 24841116) has the molecular formula C21H19N2O+ and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline.

Molecular Properties

Compound Name4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline
PubChem CID24841116
Molecular FormulaC21H19N2O+
Molecular Weight315.40 g/mol
Exact Mass315.15
IUPAC Name4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline
SMILESCOc1ccc2c3ccccc3c(-c3ccc(N)cc3)[n+](C)c2c1
InChIInChI=1S/C21H18N2O/c1-23-20-13-16(24-2)11-12-18(20)17-5-3-4-6-19(17)21(23)14-7-9-15(22)10-8-14/h3-13,22H,1-2H3/p+1
InChIKeyOUCLZQKKKKJWPY-UHFFFAOYSA-O
XLogP4.08
TPSA39.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline 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 4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline?
The IUPAC name of 4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline (CID 24841116) is 4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline.
What is the SMILES notation for 4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline?
The canonical SMILES for 4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline is COc1ccc2c3ccccc3c(-c3ccc(N)cc3)[n+](C)c2c1.
What is the InChIKey of 4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline?
The InChIKey is OUCLZQKKKKJWPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18N2O/c1-23-20-13-16(24-2)11-12-18(20)17-5-3-4-6-19(17)21(23)14-7-9-15(22)10-8-14/h3-13,22H,1-2H3/p+1.
What are the key properties of 4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline?
4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline has a molecular weight of 315.40 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-5-methylphenanthridin-5-ium-6-yl)aniline is sourced from PubChem (CID 24841116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).