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

C21H21N4O2+ — CID 10044116

IUPAC5-[5-(2-nitroimidazol-1-yl)pentyl]phenanthridin-5-ium
SMILESO=[N+]([O-])c1nccn1CCCCC[n+]1cc2ccccc2c2ccccc21
InChIInChI=1S/C21H21N4O2/c26-25(27)21-22-12-15-23(21)13-6-1-7-14-24-16-17-8-2-3-9-18(17)19-10-4-5-11-20(19)24/h2-5,8-12,15-16H,1,6-7,13-14H2/q+1
InChIKeyOCDKYDXRPNRDAV-UHFFFAOYSA-N
MW361.43 g/mol
LogP4.26
Rot. Bonds7

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

5-[5-(2-nitroimidazol-1-yl)pentyl]phenanthridin-5-ium (PubChem CID 10044116) has the molecular formula C21H21N4O2+ and a molecular weight of 361.43 g/mol. Its IUPAC name is 5-[5-(2-nitroimidazol-1-yl)pentyl]phenanthridin-5-ium.

Molecular Properties

Compound Name5-[5-(2-nitroimidazol-1-yl)pentyl]phenanthridin-5-ium
PubChem CID10044116
Molecular FormulaC21H21N4O2+
Molecular Weight361.43 g/mol
Exact Mass361.17
IUPAC Name5-[5-(2-nitroimidazol-1-yl)pentyl]phenanthridin-5-ium
SMILESO=[N+]([O-])c1nccn1CCCCC[n+]1cc2ccccc2c2ccccc21
InChIInChI=1S/C21H21N4O2/c26-25(27)21-22-12-15-23(21)13-6-1-7-14-24-16-17-8-2-3-9-18(17)19-10-4-5-11-20(19)24/h2-5,8-12,15-16H,1,6-7,13-14H2/q+1
InChIKeyOCDKYDXRPNRDAV-UHFFFAOYSA-N
XLogP4.26
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.26
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-[5-(2-nitroimidazol-1-yl)pentyl]phenanthridin-5-ium?
The IUPAC name of 5-[5-(2-nitroimidazol-1-yl)pentyl]phenanthridin-5-ium (CID 10044116) is 5-[5-(2-nitroimidazol-1-yl)pentyl]phenanthridin-5-ium.
What is the SMILES notation for 5-[5-(2-nitroimidazol-1-yl)pentyl]phenanthridin-5-ium?
The canonical SMILES for 5-[5-(2-nitroimidazol-1-yl)pentyl]phenanthridin-5-ium is O=[N+]([O-])c1nccn1CCCCC[n+]1cc2ccccc2c2ccccc21.
What is the InChIKey of 5-[5-(2-nitroimidazol-1-yl)pentyl]phenanthridin-5-ium?
The InChIKey is OCDKYDXRPNRDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N4O2/c26-25(27)21-22-12-15-23(21)13-6-1-7-14-24-16-17-8-2-3-9-18(17)19-10-4-5-11-20(19)24/h2-5,8-12,15-16H,1,6-7,13-14H2/q+1.
What are the key properties of 5-[5-(2-nitroimidazol-1-yl)pentyl]phenanthridin-5-ium?
5-[5-(2-nitroimidazol-1-yl)pentyl]phenanthridin-5-ium has a molecular weight of 361.43 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-nitroimidazol-1-yl)pentyl]phenanthridin-5-ium is sourced from PubChem (CID 10044116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).