3-diazonioimino-6-[[6-ethyl-2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene

C22H21N6O+ — CID 123219753

IUPAC3-diazonioimino-6-[[6-ethyl-2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene
SMILES[H]/N=N/N=C1C=CC(=CC2=C(C=C3C=CC(=N[N+]#N)C=C3)C(CC)CCC2=O)C=C1
InChIInChI=1S/C22H21N6O/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/h3-6,8-11,13-14,17,24H,2,7,12H2,1H3/q+1/b15-13-,16-14-,25-18+,26-19+,28-24+
InChIKeyLZVCLBSIAPQVET-ZHUUDTCVSA-N
MW385.45 g/mol
LogP5.37
Rot. Bonds4

About 3-diazonioimino-6-[[6-ethyl-2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene

3-diazonioimino-6-[[6-ethyl-2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene (PubChem CID 123219753) has the molecular formula C22H21N6O+ and a molecular weight of 385.45 g/mol. Its IUPAC name is 3-diazonioimino-6-[[6-ethyl-2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene.

Molecular Properties

Compound Name3-diazonioimino-6-[[6-ethyl-2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene
PubChem CID123219753
Molecular FormulaC22H21N6O+
Molecular Weight385.45 g/mol
Exact Mass385.18
IUPAC Name3-diazonioimino-6-[[6-ethyl-2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene
SMILES[H]/N=N/N=C1C=CC(=CC2=C(C=C3C=CC(=N[N+]#N)C=C3)C(CC)CCC2=O)C=C1
InChIInChI=1S/C22H21N6O/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/h3-6,8-11,13-14,17,24H,2,7,12H2,1H3/q+1/b15-13-,16-14-,25-18+,26-19+,28-24+
InChIKeyLZVCLBSIAPQVET-ZHUUDTCVSA-N
XLogP5.37
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.37
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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Frequently Asked Questions

What is the IUPAC name of 3-diazonioimino-6-[[6-ethyl-2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene?
The IUPAC name of 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) is 3-diazonioimino-6-[[6-ethyl-2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene.
What is the SMILES notation for 3-diazonioimino-6-[[6-ethyl-2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene?
The canonical SMILES for 3-diazonioimino-6-[[6-ethyl-2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene is [H]/N=N/N=C1C=CC(=CC2=C(C=C3C=CC(=N[N+]#N)C=C3)C(CC)CCC2=O)C=C1.
What is the InChIKey of 3-diazonioimino-6-[[6-ethyl-2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene?
The InChIKey is LZVCLBSIAPQVET-ZHUUDTCVSA-N. The full InChI is InChI=1S/C22H21N6O/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/h3-6,8-11,13-14,17,24H,2,7,12H2,1H3/q+1/b15-13-,16-14-,25-18+,26-19+,28-24+.
What are the key properties of 3-diazonioimino-6-[[6-ethyl-2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene?
3-diazonioimino-6-[[6-ethyl-2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene has a molecular weight of 385.45 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazonioimino-6-[[6-ethyl-2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene is sourced from PubChem (CID 123219753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).