tert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide

C14H26INO — CID 10861081

IUPACtert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide
SMILESCCOC1=C/C(=[NH+]\C(C)(C)C)CC(C)(C)C1.[I-]
InChIInChI=1S/C14H25NO.HI/c1-7-16-12-8-11(15-13(2,3)4)9-14(5,6)10-12;/h8H,7,9-10H2,1-6H3;1H/b15-11+;
InChIKeyYZNVBDNUCSRCMH-KRWCAOSLSA-N
MW351.27 g/mol
LogP-0.95
Rot. Bonds2

About tert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide

tert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide (PubChem CID 10861081) has the molecular formula C14H26INO and a molecular weight of 351.27 g/mol. Its IUPAC name is tert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide.

Molecular Properties

Compound Nametert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide
PubChem CID10861081
Molecular FormulaC14H26INO
Molecular Weight351.27 g/mol
Exact Mass351.11
IUPAC Nametert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide
SMILESCCOC1=C/C(=[NH+]\C(C)(C)C)CC(C)(C)C1.[I-]
InChIInChI=1S/C14H25NO.HI/c1-7-16-12-8-11(15-13(2,3)4)9-14(5,6)10-12;/h8H,7,9-10H2,1-6H3;1H/b15-11+;
InChIKeyYZNVBDNUCSRCMH-KRWCAOSLSA-N
XLogP-0.95
TPSA23.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 5-0.95
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 tert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide?
The IUPAC name of tert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide (CID 10861081) is tert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide.
What is the SMILES notation for tert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide?
The canonical SMILES for tert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide is CCOC1=C/C(=[NH+]\C(C)(C)C)CC(C)(C)C1.[I-].
What is the InChIKey of tert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide?
The InChIKey is YZNVBDNUCSRCMH-KRWCAOSLSA-N. The full InChI is InChI=1S/C14H25NO.HI/c1-7-16-12-8-11(15-13(2,3)4)9-14(5,6)10-12;/h8H,7,9-10H2,1-6H3;1H/b15-11+;.
What are the key properties of tert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide?
tert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide has a molecular weight of 351.27 g/mol, XLogP of -0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide is sourced from PubChem (CID 10861081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).