2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;2-[(E)-2-pyridin-1-ium-2-ylethenyl]pyridin-1-ium

C18H12Cl2N2O4 — CID 139183750

IUPAC2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;2-[(E)-2-pyridin-1-ium-2-ylethenyl]pyridin-1-ium
SMILESC(=C/c1cccc[nH+]1)\c1cccc[nH+]1.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C12H10N2.C6H2Cl2O4/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12;7-1-3(9)5(11)2(8)6(12)4(1)10/h1-10H;9,12H/b8-7+;
InChIKeyBZKJWGHPBALQRZ-USRGLUTNSA-N
MW391.21 g/mol
LogP0.24
Rot. Bonds2

About 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;2-[(E)-2-pyridin-1-ium-2-ylethenyl]pyridin-1-ium

2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;2-[(E)-2-pyridin-1-ium-2-ylethenyl]pyridin-1-ium (PubChem CID 139183750) has the molecular formula C18H12Cl2N2O4 and a molecular weight of 391.21 g/mol. Its IUPAC name is 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;2-[(E)-2-pyridin-1-ium-2-ylethenyl]pyridin-1-ium.

Molecular Properties

Compound Name2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;2-[(E)-2-pyridin-1-ium-2-ylethenyl]pyridin-1-ium
PubChem CID139183750
Molecular FormulaC18H12Cl2N2O4
Molecular Weight391.21 g/mol
Exact Mass390.02
IUPAC Name2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;2-[(E)-2-pyridin-1-ium-2-ylethenyl]pyridin-1-ium
SMILESC(=C/c1cccc[nH+]1)\c1cccc[nH+]1.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C12H10N2.C6H2Cl2O4/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12;7-1-3(9)5(11)2(8)6(12)4(1)10/h1-10H;9,12H/b8-7+;
InChIKeyBZKJWGHPBALQRZ-USRGLUTNSA-N
XLogP0.24
TPSA108.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;2-[(E)-2-pyridin-1-ium-2-ylethenyl]pyridin-1-ium?
The IUPAC name of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;2-[(E)-2-pyridin-1-ium-2-ylethenyl]pyridin-1-ium (CID 139183750) is 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;2-[(E)-2-pyridin-1-ium-2-ylethenyl]pyridin-1-ium.
What is the SMILES notation for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;2-[(E)-2-pyridin-1-ium-2-ylethenyl]pyridin-1-ium?
The canonical SMILES for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;2-[(E)-2-pyridin-1-ium-2-ylethenyl]pyridin-1-ium is C(=C/c1cccc[nH+]1)\c1cccc[nH+]1.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl.
What is the InChIKey of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;2-[(E)-2-pyridin-1-ium-2-ylethenyl]pyridin-1-ium?
The InChIKey is BZKJWGHPBALQRZ-USRGLUTNSA-N. The full InChI is InChI=1S/C12H10N2.C6H2Cl2O4/c1-3-9-13-11(5-1)7-8-12-6-2-4-10-14-12;7-1-3(9)5(11)2(8)6(12)4(1)10/h1-10H;9,12H/b8-7+;.
What are the key properties of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;2-[(E)-2-pyridin-1-ium-2-ylethenyl]pyridin-1-ium?
2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;2-[(E)-2-pyridin-1-ium-2-ylethenyl]pyridin-1-ium has a molecular weight of 391.21 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;2-[(E)-2-pyridin-1-ium-2-ylethenyl]pyridin-1-ium is sourced from PubChem (CID 139183750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).