4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium dinitrate

C12H12N4O6 — CID 139070781

IUPAC4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium dinitrate
SMILESC(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C12H10N2.2NO3/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*2-1(3)4/h1-10H;;/q;2*-1/p+2/b2-1+;;
InChIKeyCIJRVLLTTTZZRD-SEPHDYHBSA-P
MW308.25 g/mol
LogP1.01
Rot. Bonds2

About 4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium dinitrate

4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium dinitrate (PubChem CID 139070781) has the molecular formula C12H12N4O6 and a molecular weight of 308.25 g/mol. Its IUPAC name is 4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium dinitrate.

Molecular Properties

Compound Name4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium dinitrate
PubChem CID139070781
Molecular FormulaC12H12N4O6
Molecular Weight308.25 g/mol
Exact Mass308.08
IUPAC Name4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium dinitrate
SMILESC(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/C12H10N2.2NO3/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*2-1(3)4/h1-10H;;/q;2*-1/p+2/b2-1+;;
InChIKeyCIJRVLLTTTZZRD-SEPHDYHBSA-P
XLogP1.01
TPSA160.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

bis(dihydrogen phosphate);hydrogen phosphate;iron(3+);molybdenum;molybdenum(4+);oxidooxidanium;(oxygen(2-));tris(4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium);hexahydroxide;hexahydrate
CID 139062771
(2S)-2,4-dihydroxy-4-oxobutanoate;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridine
CID 139063650
bis(1,1-dioxo-1,2-benzothiazol-3-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
CID 139194629
4-[(E)-2-(1H-imidazol-2-yl)ethenyl]pyridin-1-ium
CID 102403490
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
samarium trinitrate
CID 21321193
2-nitroethenylbenzene
CID 7626
[(E)-2-nitroethenyl]benzene
CID 5284459
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
dimethyl-[(E)-2-(4-nitrophenyl)ethenyl]sulfanium
CID 23271274
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium dinitrate?
The IUPAC name of 4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium dinitrate (CID 139070781) is 4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium dinitrate.
What is the SMILES notation for 4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium dinitrate?
The canonical SMILES for 4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium dinitrate is C(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].
What is the InChIKey of 4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium dinitrate?
The InChIKey is CIJRVLLTTTZZRD-SEPHDYHBSA-P. The full InChI is InChI=1S/C12H10N2.2NO3/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*2-1(3)4/h1-10H;;/q;2*-1/p+2/b2-1+;;.
What are the key properties of 4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium dinitrate?
4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium dinitrate has a molecular weight of 308.25 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium dinitrate is sourced from PubChem (CID 139070781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).