3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine

C17H22N4O2+2 — CID 9024520

IUPAC3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine
SMILESO=[N+]([O-])c1ccc[nH+]c1NCc1ccc(C[NH+]2CCCC2)cc1
InChIInChI=1S/C17H20N4O2/c22-21(23)16-4-3-9-18-17(16)19-12-14-5-7-15(8-6-14)13-20-10-1-2-11-20/h3-9H,1-2,10-13H2,(H,18,19)/p+2
InChIKeyNSLAELLZTGOLQY-UHFFFAOYSA-P
MW314.39 g/mol
LogP1.20
Rot. Bonds6

About 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine

3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine (PubChem CID 9024520) has the molecular formula C17H22N4O2+2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine.

Molecular Properties

Compound Name3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine
PubChem CID9024520
Molecular FormulaC17H22N4O2+2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine
SMILESO=[N+]([O-])c1ccc[nH+]c1NCc1ccc(C[NH+]2CCCC2)cc1
InChIInChI=1S/C17H20N4O2/c22-21(23)16-4-3-9-18-17(16)19-12-14-5-7-15(8-6-14)13-20-10-1-2-11-20/h3-9H,1-2,10-13H2,(H,18,19)/p+2
InChIKeyNSLAELLZTGOLQY-UHFFFAOYSA-P
XLogP1.20
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine
CID 9196194
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine
CID 9113187
dimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium
CID 9025762
1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one
CID 8934038
N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine
CID 9108750
3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9049717
N-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine
CID 8565440
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine
CID 9023742
N-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine
CID 9113536
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
CID 7923019
1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium
CID 7439806

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine?
The IUPAC name of 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine (CID 9024520) is 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine.
What is the SMILES notation for 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine?
The canonical SMILES for 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine is O=[N+]([O-])c1ccc[nH+]c1NCc1ccc(C[NH+]2CCCC2)cc1.
What is the InChIKey of 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine?
The InChIKey is NSLAELLZTGOLQY-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H20N4O2/c22-21(23)16-4-3-9-18-17(16)19-12-14-5-7-15(8-6-14)13-20-10-1-2-11-20/h3-9H,1-2,10-13H2,(H,18,19)/p+2.
What are the key properties of 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine?
3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine has a molecular weight of 314.39 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine is sourced from PubChem (CID 9024520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).