N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyridin-1-ium-2-amine

C12H20N4O3+2 — CID 7446284

IUPACN-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyridin-1-ium-2-amine
SMILESO=[N+]([O-])c1ccc(NCCC[NH+]2CCOCC2)[nH+]c1
InChIInChI=1S/C12H18N4O3/c17-16(18)11-2-3-12(14-10-11)13-4-1-5-15-6-8-19-9-7-15/h2-3,10H,1,4-9H2,(H,13,14)/p+2
InChIKeyCSYAEPYKNUNJLE-UHFFFAOYSA-P
MW268.32 g/mol
LogP-0.87
Rot. Bonds6

About N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyridin-1-ium-2-amine

N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyridin-1-ium-2-amine (PubChem CID 7446284) has the molecular formula C12H20N4O3+2 and a molecular weight of 268.32 g/mol. Its IUPAC name is N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyridin-1-ium-2-amine
PubChem CID7446284
Molecular FormulaC12H20N4O3+2
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC NameN-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyridin-1-ium-2-amine
SMILESO=[N+]([O-])c1ccc(NCCC[NH+]2CCOCC2)[nH+]c1
InChIInChI=1S/C12H18N4O3/c17-16(18)11-2-3-12(14-10-11)13-4-1-5-15-6-8-19-9-7-15/h2-3,10H,1,4-9H2,(H,13,14)/p+2
InChIKeyCSYAEPYKNUNJLE-UHFFFAOYSA-P
XLogP-0.87
TPSA82.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-(3-morpholin-4-ium-4-ylpropyl)-5-morpholin-4-ylsulfonylpyridin-1-ium-2-amine
CID 9280285
2-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)-4-nitrophenolate
CID 8684647
3-[(5-nitropyridin-1-ium-2-yl)amino]propanoate
CID 7101363
1-(2-fluoro-5-nitrophenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2108551
2-morpholin-4-ium-4-yl-N-[3-(4-nitroanilino)propyl]acetamide
CID 7371288
N-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4744532
1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea
CID 7066388
(2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)propanamide
CID 7443030
1-methyl-4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitroquinolin-2-one
CID 7157875
N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine
CID 7448389
2-[4-(3-morpholin-4-ium-4-ylpropylamino)-3-nitrobenzoyl]benzoate
CID 7494326
4-chloro-N-(3-morpholin-4-ium-4-ylpropyl)-3-nitrobenzamide
CID 7326589

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyridin-1-ium-2-amine?
The IUPAC name of N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyridin-1-ium-2-amine (CID 7446284) is N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyridin-1-ium-2-amine.
What is the SMILES notation for N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyridin-1-ium-2-amine?
The canonical SMILES for N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyridin-1-ium-2-amine is O=[N+]([O-])c1ccc(NCCC[NH+]2CCOCC2)[nH+]c1.
What is the InChIKey of N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyridin-1-ium-2-amine?
The InChIKey is CSYAEPYKNUNJLE-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H18N4O3/c17-16(18)11-2-3-12(14-10-11)13-4-1-5-15-6-8-19-9-7-15/h2-3,10H,1,4-9H2,(H,13,14)/p+2.
What are the key properties of N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyridin-1-ium-2-amine?
N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyridin-1-ium-2-amine has a molecular weight of 268.32 g/mol, XLogP of -0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyridin-1-ium-2-amine is sourced from PubChem (CID 7446284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).