[methoxy-(4-pentyl-1-bicyclo[2.2.2]octanyl)methylidene]-methylazanium

C16H30NO+ — CID 20755113

IUPAC[methoxy-(4-pentyl-1-bicyclo[2.2.2]octanyl)methylidene]-methylazanium
SMILESCCCCCC12CCC(/C(=[NH+]/C)OC)(CC1)CC2
InChIInChI=1S/C16H29NO/c1-4-5-6-7-15-8-11-16(12-9-15,13-10-15)14(17-2)18-3/h4-13H2,1-3H3/p+1/b17-14-
InChIKeyKOXAEJFQCHGWAV-VKAVYKQESA-O
MW252.42 g/mol
LogP2.66
Rot. Bonds5

About [methoxy-(4-pentyl-1-bicyclo[2.2.2]octanyl)methylidene]-methylazanium

[methoxy-(4-pentyl-1-bicyclo[2.2.2]octanyl)methylidene]-methylazanium (PubChem CID 20755113) has the molecular formula C16H30NO+ and a molecular weight of 252.42 g/mol. Its IUPAC name is [methoxy-(4-pentyl-1-bicyclo[2.2.2]octanyl)methylidene]-methylazanium.

Molecular Properties

Compound Name[methoxy-(4-pentyl-1-bicyclo[2.2.2]octanyl)methylidene]-methylazanium
PubChem CID20755113
Molecular FormulaC16H30NO+
Molecular Weight252.42 g/mol
Exact Mass252.23
IUPAC Name[methoxy-(4-pentyl-1-bicyclo[2.2.2]octanyl)methylidene]-methylazanium
SMILESCCCCCC12CCC(/C(=[NH+]/C)OC)(CC1)CC2
InChIInChI=1S/C16H29NO/c1-4-5-6-7-15-8-11-16(12-9-15,13-10-15)14(17-2)18-3/h4-13H2,1-3H3/p+1/b17-14-
InChIKeyKOXAEJFQCHGWAV-VKAVYKQESA-O
XLogP2.66
TPSA23.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methoxy-(4-pentyl-1-bicyclo[2.2.2]octanyl)methylidene]-methylazanium?
The IUPAC name of [methoxy-(4-pentyl-1-bicyclo[2.2.2]octanyl)methylidene]-methylazanium (CID 20755113) is [methoxy-(4-pentyl-1-bicyclo[2.2.2]octanyl)methylidene]-methylazanium.
What is the SMILES notation for [methoxy-(4-pentyl-1-bicyclo[2.2.2]octanyl)methylidene]-methylazanium?
The canonical SMILES for [methoxy-(4-pentyl-1-bicyclo[2.2.2]octanyl)methylidene]-methylazanium is CCCCCC12CCC(/C(=[NH+]/C)OC)(CC1)CC2.
What is the InChIKey of [methoxy-(4-pentyl-1-bicyclo[2.2.2]octanyl)methylidene]-methylazanium?
The InChIKey is KOXAEJFQCHGWAV-VKAVYKQESA-O. The full InChI is InChI=1S/C16H29NO/c1-4-5-6-7-15-8-11-16(12-9-15,13-10-15)14(17-2)18-3/h4-13H2,1-3H3/p+1/b17-14-.
What are the key properties of [methoxy-(4-pentyl-1-bicyclo[2.2.2]octanyl)methylidene]-methylazanium?
[methoxy-(4-pentyl-1-bicyclo[2.2.2]octanyl)methylidene]-methylazanium has a molecular weight of 252.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [methoxy-(4-pentyl-1-bicyclo[2.2.2]octanyl)methylidene]-methylazanium is sourced from PubChem (CID 20755113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).