4-(3,5-dinitro-2-pyridinyl)-1,1-dimethylpiperazin-1-ium;methyl sulfate

C12H19N5O8S — CID 88537966

IUPAC4-(3,5-dinitro-2-pyridinyl)-1,1-dimethylpiperazin-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+]1(C)CCN(c2ncc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H16N5O4.CH4O4S/c1-16(2)5-3-13(4-6-16)11-10(15(19)20)7-9(8-12-11)14(17)18;1-5-6(2,3)4/h7-8H,3-6H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyKXJRYBLFSZALKU-UHFFFAOYSA-M
MW393.38 g/mol
LogP-0.11
Rot. Bonds4

About 4-(3,5-dinitro-2-pyridinyl)-1,1-dimethylpiperazin-1-ium;methyl sulfate

4-(3,5-dinitro-2-pyridinyl)-1,1-dimethylpiperazin-1-ium;methyl sulfate (PubChem CID 88537966) has the molecular formula C12H19N5O8S and a molecular weight of 393.38 g/mol. Its IUPAC name is 4-(3,5-dinitro-2-pyridinyl)-1,1-dimethylpiperazin-1-ium;methyl sulfate.

Molecular Properties

Compound Name4-(3,5-dinitro-2-pyridinyl)-1,1-dimethylpiperazin-1-ium;methyl sulfate
PubChem CID88537966
Molecular FormulaC12H19N5O8S
Molecular Weight393.38 g/mol
Exact Mass393.10
IUPAC Name4-(3,5-dinitro-2-pyridinyl)-1,1-dimethylpiperazin-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+]1(C)CCN(c2ncc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H16N5O4.CH4O4S/c1-16(2)5-3-13(4-6-16)11-10(15(19)20)7-9(8-12-11)14(17)18;1-5-6(2,3)4/h7-8H,3-6H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyKXJRYBLFSZALKU-UHFFFAOYSA-M
XLogP-0.11
TPSA168.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dinitro-2-pyridinyl)-1,1-dimethylpiperazin-1-ium;methyl sulfate?
The IUPAC name of 4-(3,5-dinitro-2-pyridinyl)-1,1-dimethylpiperazin-1-ium;methyl sulfate (CID 88537966) is 4-(3,5-dinitro-2-pyridinyl)-1,1-dimethylpiperazin-1-ium;methyl sulfate.
What is the SMILES notation for 4-(3,5-dinitro-2-pyridinyl)-1,1-dimethylpiperazin-1-ium;methyl sulfate?
The canonical SMILES for 4-(3,5-dinitro-2-pyridinyl)-1,1-dimethylpiperazin-1-ium;methyl sulfate is COS(=O)(=O)[O-].C[N+]1(C)CCN(c2ncc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(3,5-dinitro-2-pyridinyl)-1,1-dimethylpiperazin-1-ium;methyl sulfate?
The InChIKey is KXJRYBLFSZALKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N5O4.CH4O4S/c1-16(2)5-3-13(4-6-16)11-10(15(19)20)7-9(8-12-11)14(17)18;1-5-6(2,3)4/h7-8H,3-6H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 4-(3,5-dinitro-2-pyridinyl)-1,1-dimethylpiperazin-1-ium;methyl sulfate?
4-(3,5-dinitro-2-pyridinyl)-1,1-dimethylpiperazin-1-ium;methyl sulfate has a molecular weight of 393.38 g/mol, XLogP of -0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dinitro-2-pyridinyl)-1,1-dimethylpiperazin-1-ium;methyl sulfate is sourced from PubChem (CID 88537966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).