2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(dichloromethane);(E)-1-pyridin-1-ium-4-yl-N-[(E)-pyridin-1-ium-4-ylmethylideneamino]methanimine

C20H16Cl6N4O4 — CID 139058946

IUPAC2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(dichloromethane);(E)-1-pyridin-1-ium-4-yl-N-[(E)-pyridin-1-ium-4-ylmethylideneamino]methanimine
SMILESC(=N/N=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.ClCCl.ClCCl.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C12H10N4.C6H2Cl2O4.2CH2Cl2/c1-5-13-6-2-11(1)9-15-16-10-12-3-7-14-8-4-12;7-1-3(9)5(11)2(8)6(12)4(1)10;2*2-1-3/h1-10H;9,12H;2*1H2/b15-9+,16-10+;;;
InChIKeyWNBWRYIYGCYUQN-DYMOOXBESA-N
MW589.09 g/mol
LogP2.37
Rot. Bonds3

About 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(dichloromethane);(E)-1-pyridin-1-ium-4-yl-N-[(E)-pyridin-1-ium-4-ylmethylideneamino]methanimine

2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(dichloromethane);(E)-1-pyridin-1-ium-4-yl-N-[(E)-pyridin-1-ium-4-ylmethylideneamino]methanimine (PubChem CID 139058946) has the molecular formula C20H16Cl6N4O4 and a molecular weight of 589.09 g/mol. Its IUPAC name is 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(dichloromethane);(E)-1-pyridin-1-ium-4-yl-N-[(E)-pyridin-1-ium-4-ylmethylideneamino]methanimine.

Molecular Properties

Compound Name2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(dichloromethane);(E)-1-pyridin-1-ium-4-yl-N-[(E)-pyridin-1-ium-4-ylmethylideneamino]methanimine
PubChem CID139058946
Molecular FormulaC20H16Cl6N4O4
Molecular Weight589.09 g/mol
Exact Mass585.93
IUPAC Name2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(dichloromethane);(E)-1-pyridin-1-ium-4-yl-N-[(E)-pyridin-1-ium-4-ylmethylideneamino]methanimine
SMILESC(=N/N=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.ClCCl.ClCCl.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C12H10N4.C6H2Cl2O4.2CH2Cl2/c1-5-13-6-2-11(1)9-15-16-10-12-3-7-14-8-4-12;7-1-3(9)5(11)2(8)6(12)4(1)10;2*2-1-3/h1-10H;9,12H;2*1H2/b15-9+,16-10+;;;
InChIKeyWNBWRYIYGCYUQN-DYMOOXBESA-N
XLogP2.37
TPSA133.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.09
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,5-Dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium;hydrate
CID 139056679
Bis(3-picolinium) bromanilate
CID 139061678
1,4-Bis[(4-pyridinium)ethynyl]benzene chloranilate
CID 139064749
2,5-Dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium);dihydrate
CID 139067078
Pyridine-3-carbonitrile-chloranilic acid (2/1) acetonitrile disolvate
CID 139077444
4-Cyanopyridinium hydrogen chloranilate
CID 139084604
2,5-Dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-pyridin-1-ium-4-ylpyridin-1-ium
CID 139183749
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
Bis(2-picoline) chloranilate
CID 139197356
2,5-Dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride
CID 139197359
2,5-Dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride;dihydrate
CID 139197360
4-Picoline chloranilate
CID 139197382

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(dichloromethane);(E)-1-pyridin-1-ium-4-yl-N-[(E)-pyridin-1-ium-4-ylmethylideneamino]methanimine?
The IUPAC name of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(dichloromethane);(E)-1-pyridin-1-ium-4-yl-N-[(E)-pyridin-1-ium-4-ylmethylideneamino]methanimine (CID 139058946) is 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(dichloromethane);(E)-1-pyridin-1-ium-4-yl-N-[(E)-pyridin-1-ium-4-ylmethylideneamino]methanimine.
What is the SMILES notation for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(dichloromethane);(E)-1-pyridin-1-ium-4-yl-N-[(E)-pyridin-1-ium-4-ylmethylideneamino]methanimine?
The canonical SMILES for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(dichloromethane);(E)-1-pyridin-1-ium-4-yl-N-[(E)-pyridin-1-ium-4-ylmethylideneamino]methanimine is C(=N/N=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.ClCCl.ClCCl.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;bis(dichloromethane);(E)-1-pyridin-1-ium-4-yl-N-[(E)-pyridin-1-ium-4-ylmethylideneamino]methanimine?
The InChIKey is WNBWRYIYGCYUQN-DYMOOXBESA-N. The full InChI is InChI=1S/C12H10N4.C6H2Cl2O4.2CH2Cl2/c1-5-13-6-2-11(1)9-15-16-10-12-3-7-14-8-4-12;7-1-3(9)5(11)2(8)6(12)4(1)10;2*2-1-3/h1-10H;9,12H;2*1H2/b15-9+,16-10+;;;.
What are the key properties of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(dichloromethane);(E)-1-pyridin-1-ium-4-yl-N-[(E)-pyridin-1-ium-4-ylmethylideneamino]methanimine?
2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(dichloromethane);(E)-1-pyridin-1-ium-4-yl-N-[(E)-pyridin-1-ium-4-ylmethylideneamino]methanimine has a molecular weight of 589.09 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(dichloromethane);(E)-1-pyridin-1-ium-4-yl-N-[(E)-pyridin-1-ium-4-ylmethylideneamino]methanimine is sourced from PubChem (CID 139058946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).