[[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-ethyl-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide

C22H20N6O — CID 123219752

IUPAC[[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-ethyl-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide
SMILESCCC1CCC(=O)C(C=C2C=CC(=NN=[N-])C=C2)=C1C=C1C=CC(=N[N+]#N)C=C1
InChIInChI=1S/C22H20N6O/c1-2-17-7-12-22(29)21(14-16-5-10-19(11-6-16)26-28-24)20(17)13-15-3-8-18(9-4-15)25-27-23/h3-6,8-11,13-14,17H,2,7,12H2,1H3/b15-13-,16-14-,25-18+,26-19+
InChIKeyMPMAWKWPYYBFLB-IXJBQJIXSA-N
MW384.44 g/mol
LogP5.36
Rot. Bonds4

About [[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-ethyl-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide

[[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-ethyl-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide (PubChem CID 123219752) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is [[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-ethyl-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]-3-ethyl-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide
PubChem CID123219752
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name[[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-ethyl-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide
SMILESCCC1CCC(=O)C(C=C2C=CC(=NN=[N-])C=C2)=C1C=C1C=CC(=N[N+]#N)C=C1
InChIInChI=1S/C22H20N6O/c1-2-17-7-12-22(29)21(14-16-5-10-19(11-6-16)26-28-24)20(17)13-15-3-8-18(9-4-15)25-27-23/h3-6,8-11,13-14,17H,2,7,12H2,1H3/b15-13-,16-14-,25-18+,26-19+
InChIKeyMPMAWKWPYYBFLB-IXJBQJIXSA-N
XLogP5.36
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 55.36
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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Related Compounds

4-Diazo-3-methyl-4a,8a-dihydronaphthalen-1-one
CID 134986621
[[4-[3-[2-[3-(4-Diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide
CID 57298400
[[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
6-diazo-3-[1-[(3Z)-3-diazo-5-methyl-4-oxocyclohexa-1,5-dien-1-yl]cyclohexyl]-2-methylcyclohexa-2,4-dien-1-one
CID 136046599
2,6-Bis[(4-diazocyclohexa-1,5-dien-1-yl)methylidene]-4-methylcyclohexan-1-one
CID 153967051
1-(4-Diazo-2-dodecanoylcyclohexa-2,5-dien-1-yl)dodecan-1-one
CID 173346712
3-Diazonioimino-6-[[2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene
CID 57316601
3-Diazonioimino-6-[[6-ethyl-2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene
CID 123219753

Frequently Asked Questions

What is the IUPAC name of [[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-ethyl-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]-3-ethyl-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide (CID 123219752) is [[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-ethyl-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]-3-ethyl-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]-3-ethyl-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide is CCC1CCC(=O)C(C=C2C=CC(=NN=[N-])C=C2)=C1C=C1C=CC(=N[N+]#N)C=C1.
What is the InChIKey of [[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-ethyl-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide?
The InChIKey is MPMAWKWPYYBFLB-IXJBQJIXSA-N. The full InChI is InChI=1S/C22H20N6O/c1-2-17-7-12-22(29)21(14-16-5-10-19(11-6-16)26-28-24)20(17)13-15-3-8-18(9-4-15)25-27-23/h3-6,8-11,13-14,17H,2,7,12H2,1H3/b15-13-,16-14-,25-18+,26-19+.
What are the key properties of [[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-ethyl-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide?
[[4-[[2-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-ethyl-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide has a molecular weight of 384.44 g/mol, XLogP of 5.36, 4 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]-3-ethyl-6-oxocyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]hydrazinylidene]azanide is sourced from PubChem (CID 123219752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).