ethane;(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium

C10H17N2+ — CID 90893435

IUPACethane;(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium
SMILESCC.[H]N=C1C=CC(=[N+](C)C)C=C1
InChIInChI=1S/C8H11N2.C2H6/c1-10(2)8-5-3-7(9)4-6-8;1-2/h3-6,9H,1-2H3;1-2H3/q+1;
InChIKeyBLRYVWXCJKPVSE-UHFFFAOYSA-N
MW165.26 g/mol
LogP1.87
Rot. Bonds

About ethane;(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium

ethane;(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium (PubChem CID 90893435) has the molecular formula C10H17N2+ and a molecular weight of 165.26 g/mol. Its IUPAC name is ethane;(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium.

Molecular Properties

Compound Nameethane;(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium
PubChem CID90893435
Molecular FormulaC10H17N2+
Molecular Weight165.26 g/mol
Exact Mass165.14
IUPAC Nameethane;(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium
SMILESCC.[H]N=C1C=CC(=[N+](C)C)C=C1
InChIInChI=1S/C8H11N2.C2H6/c1-10(2)8-5-3-7(9)4-6-8;1-2/h3-6,9H,1-2H3;1-2H3/q+1;
InChIKeyBLRYVWXCJKPVSE-UHFFFAOYSA-N
XLogP1.87
TPSA26.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of ethane;(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium?
The IUPAC name of ethane;(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium (CID 90893435) is ethane;(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium.
What is the SMILES notation for ethane;(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium?
The canonical SMILES for ethane;(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium is CC.[H]N=C1C=CC(=[N+](C)C)C=C1.
What is the InChIKey of ethane;(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium?
The InChIKey is BLRYVWXCJKPVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N2.C2H6/c1-10(2)8-5-3-7(9)4-6-8;1-2/h3-6,9H,1-2H3;1-2H3/q+1;.
What are the key properties of ethane;(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium?
ethane;(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium has a molecular weight of 165.26 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-iminocyclohexa-2,5-dien-1-ylidene)-dimethylazanium is sourced from PubChem (CID 90893435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).