1-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-oxoindene

C23H15N6O+ — CID 170853949

IUPAC1-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-oxoindene
SMILES[H]/N=N/N=C1C=CC(=CC2=c3ccccc3=C(C=C3C=CC(=N[N+]#N)C=C3)C2=O)C=C1
InChIInChI=1S/C23H15N6O/c24-28-26-17-9-5-15(6-10-17)13-21-19-3-1-2-4-20(19)22(23(21)30)14-16-7-11-18(12-8-16)27-29-25/h1-14,24H/q+1/b15-13-,16-14-,26-17+,27-18+,28-24+
InChIKeyAQMNXLFUMJSEDI-PMOOONOXSA-N
MW391.41 g/mol
LogP3.27
Rot. Bonds3

About 1-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-oxoindene

1-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-oxoindene (PubChem CID 170853949) has the molecular formula C23H15N6O+ and a molecular weight of 391.41 g/mol. Its IUPAC name is 1-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-oxoindene.

Molecular Properties

Compound Name1-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-oxoindene
PubChem CID170853949
Molecular FormulaC23H15N6O+
Molecular Weight391.41 g/mol
Exact Mass391.13
IUPAC Name1-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-oxoindene
SMILES[H]/N=N/N=C1C=CC(=CC2=c3ccccc3=C(C=C3C=CC(=N[N+]#N)C=C3)C2=O)C=C1
InChIInChI=1S/C23H15N6O/c24-28-26-17-9-5-15(6-10-17)13-21-19-3-1-2-4-20(19)22(23(21)30)14-16-7-11-18(12-8-16)27-29-25/h1-14,24H/q+1/b15-13-,16-14-,26-17+,27-18+,28-24+
InChIKeyAQMNXLFUMJSEDI-PMOOONOXSA-N
XLogP3.27
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2H-Inden-2-one, 1,3-bis[(4-azidophenyl)methylene]-1,3-dihydro-
CID 73556713
(9E)-9-hydrazinylidene-2H-phenalen-1-one
CID 20450517
[[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
9-hydrazinylidene-2H-phenalen-1-one
CID 73707662
1,4-Bis(4-diazocyclohexa-1,5-dien-1-yl)but-2-ene-1,4-dione
CID 159345140
3-[3-[2-[3-(4-Diazonioiminocyclohexa-2,5-dien-1-ylidene)prop-1-enyl]-5-oxocyclopenten-1-yl]prop-2-enylidene]-6-(iminohydrazinylidene)cyclohexa-1,4-diene
CID 57298401
3-Diazonioimino-6-[[2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene
CID 57316601

Frequently Asked Questions

What is the IUPAC name of 1-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-oxoindene?
The IUPAC name of 1-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-oxoindene (CID 170853949) is 1-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-oxoindene.
What is the SMILES notation for 1-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-oxoindene?
The canonical SMILES for 1-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-oxoindene is [H]/N=N/N=C1C=CC(=CC2=c3ccccc3=C(C=C3C=CC(=N[N+]#N)C=C3)C2=O)C=C1.
What is the InChIKey of 1-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-oxoindene?
The InChIKey is AQMNXLFUMJSEDI-PMOOONOXSA-N. The full InChI is InChI=1S/C23H15N6O/c24-28-26-17-9-5-15(6-10-17)13-21-19-3-1-2-4-20(19)22(23(21)30)14-16-7-11-18(12-8-16)27-29-25/h1-14,24H/q+1/b15-13-,16-14-,26-17+,27-18+,28-24+.
What are the key properties of 1-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-oxoindene?
1-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-oxoindene has a molecular weight of 391.41 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-diazonioiminocyclohexa-2,5-dien-1-ylidene)methyl]-3-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2-oxoindene is sourced from PubChem (CID 170853949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).