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

C20H17N6O+ — CID 57316601

IUPAC3-diazonioimino-6-[[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)CCCC2=O)C=C1
InChIInChI=1S/C20H17N6O/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/h4-13,22H,1-3H2/q+1/b14-12-,15-13-,23-17+,24-18+,26-22+
InChIKeyQTCKJBDBCSANJD-KSDZPFOVSA-N
MW357.40 g/mol
LogP4.74
Rot. Bonds3

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

3-diazonioimino-6-[[2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene (PubChem CID 57316601) has the molecular formula C20H17N6O+ and a molecular weight of 357.40 g/mol. Its IUPAC name is 3-diazonioimino-6-[[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-[[2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene
PubChem CID57316601
Molecular FormulaC20H17N6O+
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Name3-diazonioimino-6-[[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)CCCC2=O)C=C1
InChIInChI=1S/C20H17N6O/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/h4-13,22H,1-3H2/q+1/b14-12-,15-13-,23-17+,24-18+,26-22+
InChIKeyQTCKJBDBCSANJD-KSDZPFOVSA-N
XLogP4.74
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.74
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-[[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-[[2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene (CID 57316601) is 3-diazonioimino-6-[[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-[[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-[[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)CCCC2=O)C=C1.
What is the InChIKey of 3-diazonioimino-6-[[2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene?
The InChIKey is QTCKJBDBCSANJD-KSDZPFOVSA-N. The full InChI is InChI=1S/C20H17N6O/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/h4-13,22H,1-3H2/q+1/b14-12-,15-13-,23-17+,24-18+,26-22+.
What are the key properties of 3-diazonioimino-6-[[2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene?
3-diazonioimino-6-[[2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene has a molecular weight of 357.40 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazonioimino-6-[[2-[[4-(iminohydrazinylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-3-oxocyclohexen-1-yl]methylidene]cyclohexa-1,4-diene is sourced from PubChem (CID 57316601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).