bis(3,4-dioxonaphthalen-1-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium

C32H22N2O6 — CID 139200785

IUPACbis(3,4-dioxonaphthalen-1-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
SMILESC(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=C1C=C([O-])c2ccccc2C1=O.O=C1C=C([O-])c2ccccc2C1=O
InChIInChI=1S/C12H10N2.2C10H6O3/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-10H;2*1-5,11H/b2-1+;;
InChIKeyOZAJDBKOAVJVPU-SEPHDYHBSA-N
MW530.54 g/mol
LogP1.79
Rot. Bonds2

About bis(3,4-dioxonaphthalen-1-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium

bis(3,4-dioxonaphthalen-1-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium (PubChem CID 139200785) has the molecular formula C32H22N2O6 and a molecular weight of 530.54 g/mol. Its IUPAC name is bis(3,4-dioxonaphthalen-1-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium.

Molecular Properties

Compound Namebis(3,4-dioxonaphthalen-1-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
PubChem CID139200785
Molecular FormulaC32H22N2O6
Molecular Weight530.54 g/mol
Exact Mass530.15
IUPAC Namebis(3,4-dioxonaphthalen-1-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
SMILESC(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=C1C=C([O-])c2ccccc2C1=O.O=C1C=C([O-])c2ccccc2C1=O
InChIInChI=1S/C12H10N2.2C10H6O3/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-10H;2*1-5,11H/b2-1+;;
InChIKeyOZAJDBKOAVJVPU-SEPHDYHBSA-N
XLogP1.79
TPSA142.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3,4-dioxonaphthalen-1-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
The IUPAC name of bis(3,4-dioxonaphthalen-1-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium (CID 139200785) is bis(3,4-dioxonaphthalen-1-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium.
What is the SMILES notation for bis(3,4-dioxonaphthalen-1-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
The canonical SMILES for bis(3,4-dioxonaphthalen-1-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium is C(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=C1C=C([O-])c2ccccc2C1=O.O=C1C=C([O-])c2ccccc2C1=O.
What is the InChIKey of bis(3,4-dioxonaphthalen-1-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
The InChIKey is OZAJDBKOAVJVPU-SEPHDYHBSA-N. The full InChI is InChI=1S/C12H10N2.2C10H6O3/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-10H;2*1-5,11H/b2-1+;;.
What are the key properties of bis(3,4-dioxonaphthalen-1-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
bis(3,4-dioxonaphthalen-1-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium has a molecular weight of 530.54 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-dioxonaphthalen-1-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium is sourced from PubChem (CID 139200785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).