3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine

C14H20N5O2+ — CID 18413426

IUPAC3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCCCn2cc[n+](C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N5O2/c1-15-13-10-12(4-5-14(13)19(20)21)16-6-3-7-18-9-8-17(2)11-18/h4-5,8-11,15-16H,3,6-7H2,1-2H3/q+1
InChIKeyQVMSCTFZHFEGPX-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.76
Rot. Bonds7

About 3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine

3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine (PubChem CID 18413426) has the molecular formula C14H20N5O2+ and a molecular weight of 290.35 g/mol. Its IUPAC name is 3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine
PubChem CID18413426
Molecular FormulaC14H20N5O2+
Molecular Weight290.35 g/mol
Exact Mass290.16
IUPAC Name3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCCCn2cc[n+](C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N5O2/c1-15-13-10-12(4-5-14(13)19(20)21)16-6-3-7-18-9-8-17(2)11-18/h4-5,8-11,15-16H,3,6-7H2,1-2H3/q+1
InChIKeyQVMSCTFZHFEGPX-UHFFFAOYSA-N
XLogP1.76
TPSA76.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine
CID 59915233
4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
CID 87840261
2-N,4-N-bis[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine
CID 135141333
2-N-(4-ethoxyphenyl)-1-N-methyl-4-N-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]benzene-1,2,4,5-tetramine
CID 155329457
hydron;1-(methylamino)-4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]anthracene-9,10-dione;sulfate
CID 18769524
2-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
CID 87840635
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
3-(3-methylimidazol-3-ium-1-yl)propan-1-amine nitrate
CID 166593540
1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
CID 106749084
1-N,3-N-diethyl-4-nitrobenzene-1,3-diamine
CID 57469469
3-N-methyl-4-nitrobenzene-1,3-diamine
CID 54558907
1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one
CID 58598917

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine (CID 18413426) is 3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine is CNc1cc(NCCCn2cc[n+](C)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is QVMSCTFZHFEGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N5O2/c1-15-13-10-12(4-5-14(13)19(20)21)16-6-3-7-18-9-8-17(2)11-18/h4-5,8-11,15-16H,3,6-7H2,1-2H3/q+1.
What are the key properties of 3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine?
3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 290.35 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 18413426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).