1-N',2-N'-dihydroxyethanediimidamide;bis(1,10-phenanthroline-5,6-dione)

C26H18N8O6 — CID 139070798

IUPAC1-N',2-N'-dihydroxyethanediimidamide;bis(1,10-phenanthroline-5,6-dione)
SMILESNC(=N\O)/C(N)=N/O.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21
InChIInChI=1S/2C12H6N2O2.C2H6N4O2/c2*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;3-1(5-7)2(4)6-8/h2*1-6H;7-8H,(H2,3,5)(H2,4,6)
InChIKeyKIABOERMLZIAEH-UHFFFAOYSA-N
MW538.48 g/mol
LogP1.52
Rot. Bonds

About 1-N',2-N'-dihydroxyethanediimidamide;bis(1,10-phenanthroline-5,6-dione)

1-N',2-N'-dihydroxyethanediimidamide;bis(1,10-phenanthroline-5,6-dione) (PubChem CID 139070798) has the molecular formula C26H18N8O6 and a molecular weight of 538.48 g/mol. Its IUPAC name is 1-N',2-N'-dihydroxyethanediimidamide;bis(1,10-phenanthroline-5,6-dione).

Molecular Properties

Compound Name1-N',2-N'-dihydroxyethanediimidamide;bis(1,10-phenanthroline-5,6-dione)
PubChem CID139070798
Molecular FormulaC26H18N8O6
Molecular Weight538.48 g/mol
Exact Mass538.13
IUPAC Name1-N',2-N'-dihydroxyethanediimidamide;bis(1,10-phenanthroline-5,6-dione)
SMILESNC(=N\O)/C(N)=N/O.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21
InChIInChI=1S/2C12H6N2O2.C2H6N4O2/c2*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;3-1(5-7)2(4)6-8/h2*1-6H;7-8H,(H2,3,5)(H2,4,6)
InChIKeyKIABOERMLZIAEH-UHFFFAOYSA-N
XLogP1.52
TPSA237.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,10-Phenanthroline-5,6-dione
CID 72810
Ascididemin
CID 189219
9H-Quino[4,2-de][1,10]phenanthrolin-9-one, 2-(2-pyridinyl)-
CID 4595742
11-[5-(5,12-Dioxopyrido[2,3-b]acridin-11-yl)-3-pyridinyl]pyrido[2,3-b]acridine-5,12-dione
CID 393106
9H-Quino[4,2-de][1,10]phenanthrolin-9-one, 4,5,6,7-tetrahydro-
CID 396466
5,6-Dioxo-1,10-phenanthrolin-1-ium trifluoromethanesulfonate
CID 139075079
CID 139162752
CID 139162752
2-[6-Methyl-3-(2-oxo-2-pyridin-3-ylethyl)quinoxalin-2-yl]-1-pyridin-3-ylethanone
CID 5223115
11-Heptyl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one
CID 54608959
11-Pyridin-4-yl-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9,11,13(21),14(19),15,17-decaen-20-one
CID 4261195
9H-Quino[4,2-de][1,10]phenanthrolin-9-one, 2-(3-pyridinyl)-
CID 4532977
2-Methyl-1,10-phenanthroline-5,6-dione
CID 21580343

Frequently Asked Questions

What is the IUPAC name of 1-N',2-N'-dihydroxyethanediimidamide;bis(1,10-phenanthroline-5,6-dione)?
The IUPAC name of 1-N',2-N'-dihydroxyethanediimidamide;bis(1,10-phenanthroline-5,6-dione) (CID 139070798) is 1-N',2-N'-dihydroxyethanediimidamide;bis(1,10-phenanthroline-5,6-dione).
What is the SMILES notation for 1-N',2-N'-dihydroxyethanediimidamide;bis(1,10-phenanthroline-5,6-dione)?
The canonical SMILES for 1-N',2-N'-dihydroxyethanediimidamide;bis(1,10-phenanthroline-5,6-dione) is NC(=N\O)/C(N)=N/O.O=C1C(=O)c2cccnc2-c2ncccc21.O=C1C(=O)c2cccnc2-c2ncccc21.
What is the InChIKey of 1-N',2-N'-dihydroxyethanediimidamide;bis(1,10-phenanthroline-5,6-dione)?
The InChIKey is KIABOERMLZIAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H6N2O2.C2H6N4O2/c2*15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10;3-1(5-7)2(4)6-8/h2*1-6H;7-8H,(H2,3,5)(H2,4,6).
What are the key properties of 1-N',2-N'-dihydroxyethanediimidamide;bis(1,10-phenanthroline-5,6-dione)?
1-N',2-N'-dihydroxyethanediimidamide;bis(1,10-phenanthroline-5,6-dione) has a molecular weight of 538.48 g/mol, XLogP of 1.52, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',2-N'-dihydroxyethanediimidamide;bis(1,10-phenanthroline-5,6-dione) is sourced from PubChem (CID 139070798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).