4-(2-methoxyethoxy)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium

C13H19NO3 — CID 11776311

IUPAC4-(2-methoxyethoxy)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium
SMILESCOCCOc1cc[n+]([O-])c2c1CCCCC2
InChIInChI=1S/C13H19NO3/c1-16-9-10-17-13-7-8-14(15)12-6-4-2-3-5-11(12)13/h7-8H,2-6,9-10H2,1H3
InChIKeyJCERMDSOVQBDJM-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.61
Rot. Bonds4

About 4-(2-methoxyethoxy)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium

4-(2-methoxyethoxy)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium (PubChem CID 11776311) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium.

Molecular Properties

Compound Name4-(2-methoxyethoxy)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium
PubChem CID11776311
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-(2-methoxyethoxy)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium
SMILESCOCCOc1cc[n+]([O-])c2c1CCCCC2
InChIInChI=1S/C13H19NO3/c1-16-9-10-17-13-7-8-14(15)12-6-4-2-3-5-11(12)13/h7-8H,2-6,9-10H2,1H3
InChIKeyJCERMDSOVQBDJM-UHFFFAOYSA-N
XLogP1.61
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium?
The IUPAC name of 4-(2-methoxyethoxy)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium (CID 11776311) is 4-(2-methoxyethoxy)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium.
What is the SMILES notation for 4-(2-methoxyethoxy)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium?
The canonical SMILES for 4-(2-methoxyethoxy)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium is COCCOc1cc[n+]([O-])c2c1CCCCC2.
What is the InChIKey of 4-(2-methoxyethoxy)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium?
The InChIKey is JCERMDSOVQBDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-16-9-10-17-13-7-8-14(15)12-6-4-2-3-5-11(12)13/h7-8H,2-6,9-10H2,1H3.
What are the key properties of 4-(2-methoxyethoxy)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium?
4-(2-methoxyethoxy)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium has a molecular weight of 237.30 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-ium is sourced from PubChem (CID 11776311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).