N-ethoxy-8-azoniabicyclo[3.2.1]octan-3-imine chloride

C9H17ClN2O — CID 86600695

IUPACN-ethoxy-8-azoniabicyclo[3.2.1]octan-3-imine chloride
SMILESCCON=C1CC2CCC(C1)[NH2+]2.[Cl-]
InChIInChI=1S/C9H16N2O.ClH/c1-2-12-11-9-5-7-3-4-8(6-9)10-7;/h7-8,10H,2-6H2,1H3;1H
InChIKeyXNBDJSCHICJDNL-UHFFFAOYSA-N
MW204.70 g/mol
LogP-2.73
Rot. Bonds2

About N-ethoxy-8-azoniabicyclo[3.2.1]octan-3-imine chloride

N-ethoxy-8-azoniabicyclo[3.2.1]octan-3-imine chloride (PubChem CID 86600695) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is N-ethoxy-8-azoniabicyclo[3.2.1]octan-3-imine chloride.

Molecular Properties

Compound NameN-ethoxy-8-azoniabicyclo[3.2.1]octan-3-imine chloride
PubChem CID86600695
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC NameN-ethoxy-8-azoniabicyclo[3.2.1]octan-3-imine chloride
SMILESCCON=C1CC2CCC(C1)[NH2+]2.[Cl-]
InChIInChI=1S/C9H16N2O.ClH/c1-2-12-11-9-5-7-3-4-8(6-9)10-7;/h7-8,10H,2-6H2,1H3;1H
InChIKeyXNBDJSCHICJDNL-UHFFFAOYSA-N
XLogP-2.73
TPSA38.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 5-2.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethoxyazetidin-3-imine
CID 137451087
N-ethoxyoxan-4-imine
CID 90826046
N-ethoxypyrrolidin-3-imine
CID 123677631
(2S)-4-ethoxyimino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 58714540
(Z,2R)-N-ethoxy-2-methylcyclohexan-1-imine
CID 125476420
(Z)-N-ethoxyspiro[3.3]heptan-3-imine
CID 126994966
(2S)-N-[2-(diethylamino)ethyl]-4-ethoxyiminopyrrolidine-2-carboxamide
CID 131725568
4-ethoxyimino-3-methylpyrrolidin-3-amine
CID 141348399
[(4Z)-4-ethoxyiminopyrrolidin-3-yl]methanamine
CID 10633199
2-[(3,5-dimethylcyclohexylidene)amino]oxyacetic acid
CID 64734999
8-N,10-N-diethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-8,10-diimine
CID 54045232
4-ethyl-N-methoxycyclohexan-1-imine
CID 88984726

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-8-azoniabicyclo[3.2.1]octan-3-imine chloride?
The IUPAC name of N-ethoxy-8-azoniabicyclo[3.2.1]octan-3-imine chloride (CID 86600695) is N-ethoxy-8-azoniabicyclo[3.2.1]octan-3-imine chloride.
What is the SMILES notation for N-ethoxy-8-azoniabicyclo[3.2.1]octan-3-imine chloride?
The canonical SMILES for N-ethoxy-8-azoniabicyclo[3.2.1]octan-3-imine chloride is CCON=C1CC2CCC(C1)[NH2+]2.[Cl-].
What is the InChIKey of N-ethoxy-8-azoniabicyclo[3.2.1]octan-3-imine chloride?
The InChIKey is XNBDJSCHICJDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O.ClH/c1-2-12-11-9-5-7-3-4-8(6-9)10-7;/h7-8,10H,2-6H2,1H3;1H.
What are the key properties of N-ethoxy-8-azoniabicyclo[3.2.1]octan-3-imine chloride?
N-ethoxy-8-azoniabicyclo[3.2.1]octan-3-imine chloride has a molecular weight of 204.70 g/mol, XLogP of -2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-8-azoniabicyclo[3.2.1]octan-3-imine chloride is sourced from PubChem (CID 86600695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).