[[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide

C20H16N6O — CID 57316600

IUPAC[[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide
SMILESN#[N+]N=C1C=CC(=CC2=C(C=C3C=CC(=NN=[N-])C=C3)C(=O)CCC2)C=C1
InChIInChI=1S/C20H16N6O/c21-25-23-17-8-4-14(5-9-17)12-16-2-1-3-20(27)19(16)13-15-6-10-18(11-7-15)24-26-22/h4-13H,1-3H2/b14-12-,15-13-,23-17+,24-18+
InChIKeyIYGFUFKIEGALMX-AWAYIESVSA-N
MW356.39 g/mol
LogP4.73
Rot. Bonds3

About [[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide

[[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide (PubChem CID 57316600) has the molecular formula C20H16N6O and a molecular weight of 356.39 g/mol. Its IUPAC name is [[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide.

Molecular Properties

Compound Name[[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide
PubChem CID57316600
Molecular FormulaC20H16N6O
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name[[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide
SMILESN#[N+]N=C1C=CC(=CC2=C(C=C3C=CC(=NN=[N-])C=C3)C(=O)CCC2)C=C1
InChIInChI=1S/C20H16N6O/c21-25-23-17-8-4-14(5-9-17)12-16-2-1-3-20(27)19(16)13-15-6-10-18(11-7-15)24-26-22/h4-13H,1-3H2/b14-12-,15-13-,23-17+,24-18+
InChIKeyIYGFUFKIEGALMX-AWAYIESVSA-N
XLogP4.73
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide?
The IUPAC name of [[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide (CID 57316600) is [[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide.
What is the SMILES notation for [[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide?
The canonical SMILES for [[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide is N#[N+]N=C1C=CC(=CC2=C(C=C3C=CC(=NN=[N-])C=C3)C(=O)CCC2)C=C1.
What is the InChIKey of [[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide?
The InChIKey is IYGFUFKIEGALMX-AWAYIESVSA-N. The full InChI is InChI=1S/C20H16N6O/c21-25-23-17-8-4-14(5-9-17)12-16-2-1-3-20(27)19(16)13-15-6-10-18(11-7-15)24-26-22/h4-13H,1-3H2/b14-12-,15-13-,23-17+,24-18+.
What are the key properties of [[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide?
[[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide has a molecular weight of 356.39 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide is sourced from PubChem (CID 57316600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).