ethyl-(4-iminocyclohexa-2,5-dien-1-ylidene)-methylazanium

C9H13N2+ — CID 91473359

IUPACethyl-(4-iminocyclohexa-2,5-dien-1-ylidene)-methylazanium
SMILES[H]N=C1C=CC(=[N+](C)CC)C=C1
InChIInChI=1S/C9H13N2/c1-3-11(2)9-6-4-8(10)5-7-9/h4-7,10H,3H2,1-2H3/q+1/b10-8-,11-9+
InChIKeyVKWMXEFJYDGWMG-PNQPDEHRSA-N
MW149.22 g/mol
LogP1.24
Rot. Bonds1

About ethyl-(4-iminocyclohexa-2,5-dien-1-ylidene)-methylazanium

ethyl-(4-iminocyclohexa-2,5-dien-1-ylidene)-methylazanium (PubChem CID 91473359) has the molecular formula C9H13N2+ and a molecular weight of 149.22 g/mol. Its IUPAC name is ethyl-(4-iminocyclohexa-2,5-dien-1-ylidene)-methylazanium.

Molecular Properties

Compound Nameethyl-(4-iminocyclohexa-2,5-dien-1-ylidene)-methylazanium
PubChem CID91473359
Molecular FormulaC9H13N2+
Molecular Weight149.22 g/mol
Exact Mass149.11
IUPAC Nameethyl-(4-iminocyclohexa-2,5-dien-1-ylidene)-methylazanium
SMILES[H]N=C1C=CC(=[N+](C)CC)C=C1
InChIInChI=1S/C9H13N2/c1-3-11(2)9-6-4-8(10)5-7-9/h4-7,10H,3H2,1-2H3/q+1/b10-8-,11-9+
InChIKeyVKWMXEFJYDGWMG-PNQPDEHRSA-N
XLogP1.24
TPSA26.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N,N',N'-tetramethyl-4-quinonediiminium dication
CID 169616
Dimethyl 1,4-benzoquinone diimine
CID 18730289
N,N-Diethyl-4-iminocyclohexa-2,5-dien-1-iminium
CID 15597190
1-N,4-N-diethylcyclohexa-2,5-diene-1,4-diimine
CID 15936105
3,6-Bis-sec-butylimino-cyclohexa-1,4-diene
CID 18172612
N-propylcyclohexa-2,5-dien-1-imine
CID 21188343
3,6-Bis-isopropylimino-cyclohexa-1,4-diene
CID 22617218
Cyclohexa-2,5-dien-1-ylidene(dimethyl)azanium
CID 23064131
1-N,4-N-dimethylcyclohexa-2,5-diene-1,4-diimine;ethane
CID 53965944
4-Imino-N,N-dimethylcyclohexa-2,5-dien-1-iminium
CID 54531807
4-imino-N,N-dimethylcyclohexa-2,5-dien-1-amine
CID 59831278
Cyclohexa-2,5-dien-1-ylidene(diethyl)azanium
CID 68384674

Frequently Asked Questions

What is the IUPAC name of ethyl-(4-iminocyclohexa-2,5-dien-1-ylidene)-methylazanium?
The IUPAC name of ethyl-(4-iminocyclohexa-2,5-dien-1-ylidene)-methylazanium (CID 91473359) is ethyl-(4-iminocyclohexa-2,5-dien-1-ylidene)-methylazanium.
What is the SMILES notation for ethyl-(4-iminocyclohexa-2,5-dien-1-ylidene)-methylazanium?
The canonical SMILES for ethyl-(4-iminocyclohexa-2,5-dien-1-ylidene)-methylazanium is [H]N=C1C=CC(=[N+](C)CC)C=C1.
What is the InChIKey of ethyl-(4-iminocyclohexa-2,5-dien-1-ylidene)-methylazanium?
The InChIKey is VKWMXEFJYDGWMG-PNQPDEHRSA-N. The full InChI is InChI=1S/C9H13N2/c1-3-11(2)9-6-4-8(10)5-7-9/h4-7,10H,3H2,1-2H3/q+1/b10-8-,11-9+.
What are the key properties of ethyl-(4-iminocyclohexa-2,5-dien-1-ylidene)-methylazanium?
ethyl-(4-iminocyclohexa-2,5-dien-1-ylidene)-methylazanium has a molecular weight of 149.22 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(4-iminocyclohexa-2,5-dien-1-ylidene)-methylazanium is sourced from PubChem (CID 91473359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).