5-[4-(2-nitroimidazol-1-yl)butyl]phenanthridin-5-ium

C20H19N4O2+ — CID 10247093

IUPAC5-[4-(2-nitroimidazol-1-yl)butyl]phenanthridin-5-ium
SMILESO=[N+]([O-])c1nccn1CCCC[n+]1cc2ccccc2c2ccccc21
InChIInChI=1S/C20H19N4O2/c25-24(26)20-21-11-14-22(20)12-5-6-13-23-15-16-7-1-2-8-17(16)18-9-3-4-10-19(18)23/h1-4,7-11,14-15H,5-6,12-13H2/q+1
InChIKeyGCBFFIDXYLIQRM-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.87
Rot. Bonds6

About 5-[4-(2-nitroimidazol-1-yl)butyl]phenanthridin-5-ium

5-[4-(2-nitroimidazol-1-yl)butyl]phenanthridin-5-ium (PubChem CID 10247093) has the molecular formula C20H19N4O2+ and a molecular weight of 347.40 g/mol. Its IUPAC name is 5-[4-(2-nitroimidazol-1-yl)butyl]phenanthridin-5-ium.

Molecular Properties

Compound Name5-[4-(2-nitroimidazol-1-yl)butyl]phenanthridin-5-ium
PubChem CID10247093
Molecular FormulaC20H19N4O2+
Molecular Weight347.40 g/mol
Exact Mass347.15
IUPAC Name5-[4-(2-nitroimidazol-1-yl)butyl]phenanthridin-5-ium
SMILESO=[N+]([O-])c1nccn1CCCC[n+]1cc2ccccc2c2ccccc21
InChIInChI=1S/C20H19N4O2/c25-24(26)20-21-11-14-22(20)12-5-6-13-23-15-16-7-1-2-8-17(16)18-9-3-4-10-19(18)23/h1-4,7-11,14-15H,5-6,12-13H2/q+1
InChIKeyGCBFFIDXYLIQRM-UHFFFAOYSA-N
XLogP3.87
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-nitroimidazol-1-yl)butyl]phenanthridin-5-ium?
The IUPAC name of 5-[4-(2-nitroimidazol-1-yl)butyl]phenanthridin-5-ium (CID 10247093) is 5-[4-(2-nitroimidazol-1-yl)butyl]phenanthridin-5-ium.
What is the SMILES notation for 5-[4-(2-nitroimidazol-1-yl)butyl]phenanthridin-5-ium?
The canonical SMILES for 5-[4-(2-nitroimidazol-1-yl)butyl]phenanthridin-5-ium is O=[N+]([O-])c1nccn1CCCC[n+]1cc2ccccc2c2ccccc21.
What is the InChIKey of 5-[4-(2-nitroimidazol-1-yl)butyl]phenanthridin-5-ium?
The InChIKey is GCBFFIDXYLIQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N4O2/c25-24(26)20-21-11-14-22(20)12-5-6-13-23-15-16-7-1-2-8-17(16)18-9-3-4-10-19(18)23/h1-4,7-11,14-15H,5-6,12-13H2/q+1.
What are the key properties of 5-[4-(2-nitroimidazol-1-yl)butyl]phenanthridin-5-ium?
5-[4-(2-nitroimidazol-1-yl)butyl]phenanthridin-5-ium has a molecular weight of 347.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-nitroimidazol-1-yl)butyl]phenanthridin-5-ium is sourced from PubChem (CID 10247093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).