acetyl-[4-[2-(4-iminocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium

C17H17N2O+ — CID 100945645

IUPACacetyl-[4-[2-(4-iminocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium
SMILES[H]N=C1C=CC(=CC=C2C=CC(=[N+](C)C(C)=O)C=C2)C=C1
InChIInChI=1S/C17H17N2O/c1-13(20)19(2)17-11-7-15(8-12-17)4-3-14-5-9-16(18)10-6-14/h3-12,18H,1-2H3/q+1/b14-3-,15-4-,18-16+,19-17-
InChIKeySTKOSNYSYBENLW-GYFYFPSUSA-N
MW265.34 g/mol
LogP2.74
Rot. Bonds1

About acetyl-[4-[2-(4-iminocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium

acetyl-[4-[2-(4-iminocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium (PubChem CID 100945645) has the molecular formula C17H17N2O+ and a molecular weight of 265.34 g/mol. Its IUPAC name is acetyl-[4-[2-(4-iminocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium.

Molecular Properties

Compound Nameacetyl-[4-[2-(4-iminocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium
PubChem CID100945645
Molecular FormulaC17H17N2O+
Molecular Weight265.34 g/mol
Exact Mass265.13
IUPAC Nameacetyl-[4-[2-(4-iminocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium
SMILES[H]N=C1C=CC(=CC=C2C=CC(=[N+](C)C(C)=O)C=C2)C=C1
InChIInChI=1S/C17H17N2O/c1-13(20)19(2)17-11-7-15(8-12-17)4-3-14-5-9-16(18)10-6-14/h3-12,18H,1-2H3/q+1/b14-3-,15-4-,18-16+,19-17-
InChIKeySTKOSNYSYBENLW-GYFYFPSUSA-N
XLogP2.74
TPSA43.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-(4-Acetyliminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium
CID 100952885
N-[4-(4-iminocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-ylidene]acetamide
CID 100952886
N-[3,5-dimethyl-4-(1-methyl-4-pyridinylidene)cyclohexa-2,5-dien-1-ylidene]acetamide
CID 101358952
Acetyl-(4-iminocyclohexa-2,5-dien-1-ylidene)-methylazanium
CID 101997034
N-[4-[(2Z)-2-(1-methyl-2-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide
CID 124295823
N-[4-[(2E)-2-(1-methyl-2-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide
CID 124295824
N-[4-[2-(1-ethyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide
CID 124295901
N-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide;hydroiodide
CID 171377091
N-[4-[2-(1-methyl-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]acetamide
CID 171377092

Frequently Asked Questions

What is the IUPAC name of acetyl-[4-[2-(4-iminocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium?
The IUPAC name of acetyl-[4-[2-(4-iminocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium (CID 100945645) is acetyl-[4-[2-(4-iminocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium.
What is the SMILES notation for acetyl-[4-[2-(4-iminocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium?
The canonical SMILES for acetyl-[4-[2-(4-iminocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium is [H]N=C1C=CC(=CC=C2C=CC(=[N+](C)C(C)=O)C=C2)C=C1.
What is the InChIKey of acetyl-[4-[2-(4-iminocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium?
The InChIKey is STKOSNYSYBENLW-GYFYFPSUSA-N. The full InChI is InChI=1S/C17H17N2O/c1-13(20)19(2)17-11-7-15(8-12-17)4-3-14-5-9-16(18)10-6-14/h3-12,18H,1-2H3/q+1/b14-3-,15-4-,18-16+,19-17-.
What are the key properties of acetyl-[4-[2-(4-iminocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium?
acetyl-[4-[2-(4-iminocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium has a molecular weight of 265.34 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-[4-[2-(4-iminocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium is sourced from PubChem (CID 100945645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).