N-[4-(2-nitroimidazol-1-yl)butyl]acridin-9-amine;hydrochloride

C20H20ClN5O2 — CID 3026316

IUPACN-[4-(2-nitroimidazol-1-yl)butyl]acridin-9-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1nccn1CCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C20H19N5O2.ClH/c26-25(27)20-22-12-14-24(20)13-6-5-11-21-19-15-7-1-3-9-17(15)23-18-10-4-2-8-16(18)19;/h1-4,7-10,12,14H,5-6,11,13H2,(H,21,23);1H
InChIKeyCQGGFCOCFOTAHO-UHFFFAOYSA-N
MW397.87 g/mol
LogP4.81
Rot. Bonds7

About N-[4-(2-nitroimidazol-1-yl)butyl]acridin-9-amine;hydrochloride

N-[4-(2-nitroimidazol-1-yl)butyl]acridin-9-amine;hydrochloride (PubChem CID 3026316) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is N-[4-(2-nitroimidazol-1-yl)butyl]acridin-9-amine;hydrochloride.

Molecular Properties

Compound NameN-[4-(2-nitroimidazol-1-yl)butyl]acridin-9-amine;hydrochloride
PubChem CID3026316
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC NameN-[4-(2-nitroimidazol-1-yl)butyl]acridin-9-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1nccn1CCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C20H19N5O2.ClH/c26-25(27)20-22-12-14-24(20)13-6-5-11-21-19-15-7-1-3-9-17(15)23-18-10-4-2-8-16(18)19;/h1-4,7-10,12,14H,5-6,11,13H2,(H,21,23);1H
InChIKeyCQGGFCOCFOTAHO-UHFFFAOYSA-N
XLogP4.81
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-nitroimidazol-1-yl)butyl]acridin-9-amine;hydrochloride?
The IUPAC name of N-[4-(2-nitroimidazol-1-yl)butyl]acridin-9-amine;hydrochloride (CID 3026316) is N-[4-(2-nitroimidazol-1-yl)butyl]acridin-9-amine;hydrochloride.
What is the SMILES notation for N-[4-(2-nitroimidazol-1-yl)butyl]acridin-9-amine;hydrochloride?
The canonical SMILES for N-[4-(2-nitroimidazol-1-yl)butyl]acridin-9-amine;hydrochloride is Cl.O=[N+]([O-])c1nccn1CCCCNc1c2ccccc2nc2ccccc12.
What is the InChIKey of N-[4-(2-nitroimidazol-1-yl)butyl]acridin-9-amine;hydrochloride?
The InChIKey is CQGGFCOCFOTAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2.ClH/c26-25(27)20-22-12-14-24(20)13-6-5-11-21-19-15-7-1-3-9-17(15)23-18-10-4-2-8-16(18)19;/h1-4,7-10,12,14H,5-6,11,13H2,(H,21,23);1H.
What are the key properties of N-[4-(2-nitroimidazol-1-yl)butyl]acridin-9-amine;hydrochloride?
N-[4-(2-nitroimidazol-1-yl)butyl]acridin-9-amine;hydrochloride has a molecular weight of 397.87 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-nitroimidazol-1-yl)butyl]acridin-9-amine;hydrochloride is sourced from PubChem (CID 3026316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).