(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)-methylazanium iodide

C11H20INO — CID 11055967

IUPAC(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)-methylazanium iodide
SMILESCCOC1=C/C(=[NH+]\C)CC(C)(C)C1.[I-]
InChIInChI=1S/C11H19NO.HI/c1-5-13-10-6-9(12-4)7-11(2,3)8-10;/h6H,5,7-8H2,1-4H3;1H/b12-9+;
InChIKeyOUUYFEXAQUNYKX-NBYYMMLRSA-N
MW309.19 g/mol
LogP-2.12
Rot. Bonds2

About (3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)-methylazanium iodide

(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)-methylazanium iodide (PubChem CID 11055967) has the molecular formula C11H20INO and a molecular weight of 309.19 g/mol. Its IUPAC name is (3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)-methylazanium iodide.

Molecular Properties

Compound Name(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)-methylazanium iodide
PubChem CID11055967
Molecular FormulaC11H20INO
Molecular Weight309.19 g/mol
Exact Mass309.06
IUPAC Name(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)-methylazanium iodide
SMILESCCOC1=C/C(=[NH+]\C)CC(C)(C)C1.[I-]
InChIInChI=1S/C11H19NO.HI/c1-5-13-10-6-9(12-4)7-11(2,3)8-10;/h6H,5,7-8H2,1-4H3;1H/b12-9+;
InChIKeyOUUYFEXAQUNYKX-NBYYMMLRSA-N
XLogP-2.12
TPSA23.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 5-2.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)-methylazanium iodide?
The IUPAC name of (3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)-methylazanium iodide (CID 11055967) is (3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)-methylazanium iodide.
What is the SMILES notation for (3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)-methylazanium iodide?
The canonical SMILES for (3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)-methylazanium iodide is CCOC1=C/C(=[NH+]\C)CC(C)(C)C1.[I-].
What is the InChIKey of (3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)-methylazanium iodide?
The InChIKey is OUUYFEXAQUNYKX-NBYYMMLRSA-N. The full InChI is InChI=1S/C11H19NO.HI/c1-5-13-10-6-9(12-4)7-11(2,3)8-10;/h6H,5,7-8H2,1-4H3;1H/b12-9+;.
What are the key properties of (3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)-methylazanium iodide?
(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)-methylazanium iodide has a molecular weight of 309.19 g/mol, XLogP of -2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)-methylazanium iodide is sourced from PubChem (CID 11055967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).