3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate

C13H13N5O7 — CID 132764843

IUPAC3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate
SMILESCc1c[nH+]cc(C)c1N.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C7H10N2.C6H3N3O7/c1-5-3-9-4-6(2)7(5)8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-4H,1-2H3,(H2,8,9);1-2,10H
InChIKeyDWKAKWCTNADKPM-UHFFFAOYSA-N
MW351.28 g/mol
LogP1.18
Rot. Bonds3

About 3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate

3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate (PubChem CID 132764843) has the molecular formula C13H13N5O7 and a molecular weight of 351.28 g/mol. Its IUPAC name is 3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate.

Molecular Properties

Compound Name3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate
PubChem CID132764843
Molecular FormulaC13H13N5O7
Molecular Weight351.28 g/mol
Exact Mass351.08
IUPAC Name3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate
SMILESCc1c[nH+]cc(C)c1N.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C7H10N2.C6H3N3O7/c1-5-3-9-4-6(2)7(5)8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-4H,1-2H3,(H2,8,9);1-2,10H
InChIKeyDWKAKWCTNADKPM-UHFFFAOYSA-N
XLogP1.18
TPSA192.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
3-methylpyridin-1-ium;2,4,6-trinitrophenolate
CID 121007043
2-methyl-1,3,5-trinitrobenzene
CID 87172748
2,6-dimethyl-4-nitrophenolate
CID 6993803
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
1H-imidazol-3-ium-5-ylmethanol;2,4,6-trinitrophenolate
CID 139066202
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
1-methyl-1-(2,4,6-trinitrophenyl)hydrazine
CID 3335139
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate?
The IUPAC name of 3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate (CID 132764843) is 3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate.
What is the SMILES notation for 3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate?
The canonical SMILES for 3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate is Cc1c[nH+]cc(C)c1N.O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate?
The InChIKey is DWKAKWCTNADKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C6H3N3O7/c1-5-3-9-4-6(2)7(5)8;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-4H,1-2H3,(H2,8,9);1-2,10H.
What are the key properties of 3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate?
3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate has a molecular weight of 351.28 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate is sourced from PubChem (CID 132764843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).