(5,5-dimethyl-3-propoxycyclohex-2-en-1-ylidene)-methylazanium iodide

C12H22INO — CID 11141836

IUPAC(5,5-dimethyl-3-propoxycyclohex-2-en-1-ylidene)-methylazanium iodide
SMILESCCCOC1=C/C(=[NH+]\C)CC(C)(C)C1.[I-]
InChIInChI=1S/C12H21NO.HI/c1-5-6-14-11-7-10(13-4)8-12(2,3)9-11;/h7H,5-6,8-9H2,1-4H3;1H/b13-10+;
InChIKeyMQRFUUYTVGZBKC-RSGUCCNWSA-N
MW323.22 g/mol
LogP-1.73
Rot. Bonds3

About (5,5-dimethyl-3-propoxycyclohex-2-en-1-ylidene)-methylazanium iodide

(5,5-dimethyl-3-propoxycyclohex-2-en-1-ylidene)-methylazanium iodide (PubChem CID 11141836) has the molecular formula C12H22INO and a molecular weight of 323.22 g/mol. Its IUPAC name is (5,5-dimethyl-3-propoxycyclohex-2-en-1-ylidene)-methylazanium iodide.

Molecular Properties

Compound Name(5,5-dimethyl-3-propoxycyclohex-2-en-1-ylidene)-methylazanium iodide
PubChem CID11141836
Molecular FormulaC12H22INO
Molecular Weight323.22 g/mol
Exact Mass323.07
IUPAC Name(5,5-dimethyl-3-propoxycyclohex-2-en-1-ylidene)-methylazanium iodide
SMILESCCCOC1=C/C(=[NH+]\C)CC(C)(C)C1.[I-]
InChIInChI=1S/C12H21NO.HI/c1-5-6-14-11-7-10(13-4)8-12(2,3)9-11;/h7H,5-6,8-9H2,1-4H3;1H/b13-10+;
InChIKeyMQRFUUYTVGZBKC-RSGUCCNWSA-N
XLogP-1.73
TPSA23.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 5-1.73
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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Related Compounds

3-Ethoxy-5,5-dimethylcyclohex-2-en-1-imine
CID 3705223
(3-Ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium
CID 3705222
Tert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide
CID 10861081
N-tert-butyl-3-ethoxy-5,5-dimethylcyclohex-2-en-1-imine
CID 10861082
(3-Methoxy-5,5-dimethylcyclohex-2-en-1-ylidene)-methylazanium iodide
CID 10946342
3-methoxy-N,5,5-trimethylcyclohex-2-en-1-imine
CID 10946343
(3-Ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)-methylazanium iodide
CID 11055967
3-ethoxy-N,5,5-trimethylcyclohex-2-en-1-imine
CID 11055968
N,5,5-trimethyl-3-propoxycyclohex-2-en-1-imine
CID 11141837
3-Ethoxy-5,5-dimethylcyclohex-2-en-1-iminium iodide
CID 44888612
3-Methoxy-5,5-dimethylcyclohex-2-en-1-imine
CID 45090894
3-Ethoxy-5,5-dimethylcyclohex-2-en-1-imine;hydroiodide
CID 137887625

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-3-propoxycyclohex-2-en-1-ylidene)-methylazanium iodide?
The IUPAC name of (5,5-dimethyl-3-propoxycyclohex-2-en-1-ylidene)-methylazanium iodide (CID 11141836) is (5,5-dimethyl-3-propoxycyclohex-2-en-1-ylidene)-methylazanium iodide.
What is the SMILES notation for (5,5-dimethyl-3-propoxycyclohex-2-en-1-ylidene)-methylazanium iodide?
The canonical SMILES for (5,5-dimethyl-3-propoxycyclohex-2-en-1-ylidene)-methylazanium iodide is CCCOC1=C/C(=[NH+]\C)CC(C)(C)C1.[I-].
What is the InChIKey of (5,5-dimethyl-3-propoxycyclohex-2-en-1-ylidene)-methylazanium iodide?
The InChIKey is MQRFUUYTVGZBKC-RSGUCCNWSA-N. The full InChI is InChI=1S/C12H21NO.HI/c1-5-6-14-11-7-10(13-4)8-12(2,3)9-11;/h7H,5-6,8-9H2,1-4H3;1H/b13-10+;.
What are the key properties of (5,5-dimethyl-3-propoxycyclohex-2-en-1-ylidene)-methylazanium iodide?
(5,5-dimethyl-3-propoxycyclohex-2-en-1-ylidene)-methylazanium iodide has a molecular weight of 323.22 g/mol, XLogP of -1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-3-propoxycyclohex-2-en-1-ylidene)-methylazanium iodide is sourced from PubChem (CID 11141836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).