5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-3,8-diamine chloride

C20H17ClN4O2 — CID 24841214

IUPAC5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-3,8-diamine chloride
SMILESC[n+]1c(-c2ccc([N+](=O)[O-])cc2)c2cc(N)ccc2c2ccc(N)cc21.[Cl-]
InChIInChI=1S/C20H16N4O2.ClH/c1-23-19-11-14(22)5-9-17(19)16-8-4-13(21)10-18(16)20(23)12-2-6-15(7-3-12)24(25)26;/h2-11,22H,21H2,1H3;1H
InChIKeyONTRXDNUPMXQPB-UHFFFAOYSA-N
MW380.84 g/mol
LogP0.56
Rot. Bonds2

About 5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-3,8-diamine chloride

5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-3,8-diamine chloride (PubChem CID 24841214) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-3,8-diamine chloride.

Molecular Properties

Compound Name5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-3,8-diamine chloride
PubChem CID24841214
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-3,8-diamine chloride
SMILESC[n+]1c(-c2ccc([N+](=O)[O-])cc2)c2cc(N)ccc2c2ccc(N)cc21.[Cl-]
InChIInChI=1S/C20H16N4O2.ClH/c1-23-19-11-14(22)5-9-17(19)16-8-4-13(21)10-18(16)20(23)12-2-6-15(7-3-12)24(25)26;/h2-11,22H,21H2,1H3;1H
InChIKeyONTRXDNUPMXQPB-UHFFFAOYSA-N
XLogP0.56
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-3,8-diamine chloride 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 5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-3,8-diamine chloride?
The IUPAC name of 5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-3,8-diamine chloride (CID 24841214) is 5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-3,8-diamine chloride.
What is the SMILES notation for 5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-3,8-diamine chloride?
The canonical SMILES for 5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-3,8-diamine chloride is C[n+]1c(-c2ccc([N+](=O)[O-])cc2)c2cc(N)ccc2c2ccc(N)cc21.[Cl-].
What is the InChIKey of 5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-3,8-diamine chloride?
The InChIKey is ONTRXDNUPMXQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2.ClH/c1-23-19-11-14(22)5-9-17(19)16-8-4-13(21)10-18(16)20(23)12-2-6-15(7-3-12)24(25)26;/h2-11,22H,21H2,1H3;1H.
What are the key properties of 5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-3,8-diamine chloride?
5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-3,8-diamine chloride has a molecular weight of 380.84 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-3,8-diamine chloride is sourced from PubChem (CID 24841214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).