3-(1,1-dimethylpiperidin-1-ium-2-yl)pyridine;3-methyl-2,4,6-trinitrophenolate

C19H23N5O7 — CID 16637792

IUPAC3-(1,1-dimethylpiperidin-1-ium-2-yl)pyridine;3-methyl-2,4,6-trinitrophenolate
SMILESC[N+]1(C)CCCCC1c1cccnc1.Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H19N2.C7H5N3O7/c1-14(2)9-4-3-7-12(14)11-6-5-8-13-10-11;1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h5-6,8,10,12H,3-4,7,9H2,1-2H3;2,11H,1H3/q+1;/p-1
InChIKeyUKZGQBDKSSEPOX-UHFFFAOYSA-M
MW433.42 g/mol
LogP3.18
Rot. Bonds4

About 3-(1,1-dimethylpiperidin-1-ium-2-yl)pyridine;3-methyl-2,4,6-trinitrophenolate

3-(1,1-dimethylpiperidin-1-ium-2-yl)pyridine;3-methyl-2,4,6-trinitrophenolate (PubChem CID 16637792) has the molecular formula C19H23N5O7 and a molecular weight of 433.42 g/mol. Its IUPAC name is 3-(1,1-dimethylpiperidin-1-ium-2-yl)pyridine;3-methyl-2,4,6-trinitrophenolate.

Molecular Properties

Compound Name3-(1,1-dimethylpiperidin-1-ium-2-yl)pyridine;3-methyl-2,4,6-trinitrophenolate
PubChem CID16637792
Molecular FormulaC19H23N5O7
Molecular Weight433.42 g/mol
Exact Mass433.16
IUPAC Name3-(1,1-dimethylpiperidin-1-ium-2-yl)pyridine;3-methyl-2,4,6-trinitrophenolate
SMILESC[N+]1(C)CCCCC1c1cccnc1.Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H19N2.C7H5N3O7/c1-14(2)9-4-3-7-12(14)11-6-5-8-13-10-11;1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h5-6,8,10,12H,3-4,7,9H2,1-2H3;2,11H,1H3/q+1;/p-1
InChIKeyUKZGQBDKSSEPOX-UHFFFAOYSA-M
XLogP3.18
TPSA165.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dimethylpiperidin-1-ium-2-yl)pyridine;3-methyl-2,4,6-trinitrophenolate?
The IUPAC name of 3-(1,1-dimethylpiperidin-1-ium-2-yl)pyridine;3-methyl-2,4,6-trinitrophenolate (CID 16637792) is 3-(1,1-dimethylpiperidin-1-ium-2-yl)pyridine;3-methyl-2,4,6-trinitrophenolate.
What is the SMILES notation for 3-(1,1-dimethylpiperidin-1-ium-2-yl)pyridine;3-methyl-2,4,6-trinitrophenolate?
The canonical SMILES for 3-(1,1-dimethylpiperidin-1-ium-2-yl)pyridine;3-methyl-2,4,6-trinitrophenolate is C[N+]1(C)CCCCC1c1cccnc1.Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c([O-])c1[N+](=O)[O-].
What is the InChIKey of 3-(1,1-dimethylpiperidin-1-ium-2-yl)pyridine;3-methyl-2,4,6-trinitrophenolate?
The InChIKey is UKZGQBDKSSEPOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19N2.C7H5N3O7/c1-14(2)9-4-3-7-12(14)11-6-5-8-13-10-11;1-3-4(8(12)13)2-5(9(14)15)7(11)6(3)10(16)17/h5-6,8,10,12H,3-4,7,9H2,1-2H3;2,11H,1H3/q+1;/p-1.
What are the key properties of 3-(1,1-dimethylpiperidin-1-ium-2-yl)pyridine;3-methyl-2,4,6-trinitrophenolate?
3-(1,1-dimethylpiperidin-1-ium-2-yl)pyridine;3-methyl-2,4,6-trinitrophenolate has a molecular weight of 433.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dimethylpiperidin-1-ium-2-yl)pyridine;3-methyl-2,4,6-trinitrophenolate is sourced from PubChem (CID 16637792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).