dimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium

C15H20N4O2+2 — CID 9025762

IUPACdimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium
SMILESC[NH+](C)Cc1ccccc1CNc1[nH+]cccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O2/c1-18(2)11-13-7-4-3-6-12(13)10-17-15-14(19(20)21)8-5-9-16-15/h3-9H,10-11H2,1-2H3,(H,16,17)/p+2
InChIKeyCNWSCFJYZFYSHN-UHFFFAOYSA-P
MW288.35 g/mol
LogP0.67
Rot. Bonds6

About dimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium

dimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium (PubChem CID 9025762) has the molecular formula C15H20N4O2+2 and a molecular weight of 288.35 g/mol. Its IUPAC name is dimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namedimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium
PubChem CID9025762
Molecular FormulaC15H20N4O2+2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Namedimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium
SMILESC[NH+](C)Cc1ccccc1CNc1[nH+]cccc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O2/c1-18(2)11-13-7-4-3-6-12(13)10-17-15-14(19(20)21)8-5-9-16-15/h3-9H,10-11H2,1-2H3,(H,16,17)/p+2
InChIKeyCNWSCFJYZFYSHN-UHFFFAOYSA-P
XLogP0.67
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.67
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'}

Analyze dimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine
CID 9108750
N-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine
CID 9113536
N-(1,3-benzodioxol-5-ylmethyl)-3-nitropyridin-1-ium-2-amine
CID 9196194
3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium-2-amine
CID 9024520
N-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine
CID 8565440
N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 62950463
3-nitro-N-[(1S)-1-phenylethyl]pyridin-1-ium-2-amine
CID 9211227
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine
CID 9023742
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
1-[3-[(3-nitropyridin-1-ium-2-yl)amino]propyl]pyrrolidin-2-one
CID 8934038
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine
CID 9113187
2-(methylsulfonylmethyl)-N-[(2-nitrophenyl)methyl]aniline
CID 154749719

Frequently Asked Questions

What is the IUPAC name of dimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium?
The IUPAC name of dimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium (CID 9025762) is dimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium.
What is the SMILES notation for dimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium?
The canonical SMILES for dimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium is C[NH+](C)Cc1ccccc1CNc1[nH+]cccc1[N+](=O)[O-].
What is the InChIKey of dimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium?
The InChIKey is CNWSCFJYZFYSHN-UHFFFAOYSA-P. The full InChI is InChI=1S/C15H18N4O2/c1-18(2)11-13-7-4-3-6-12(13)10-17-15-14(19(20)21)8-5-9-16-15/h3-9H,10-11H2,1-2H3,(H,16,17)/p+2.
What are the key properties of dimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium?
dimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium has a molecular weight of 288.35 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium is sourced from PubChem (CID 9025762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).