2-cyclohexyl-6-methoxy-1-oxidoquinolin-1-ium

C16H19NO2 — CID 102034593

IUPAC2-cyclohexyl-6-methoxy-1-oxidoquinolin-1-ium
SMILESCOc1ccc2c(ccc(C3CCCCC3)[n+]2[O-])c1
InChIInChI=1S/C16H19NO2/c1-19-14-8-10-16-13(11-14)7-9-15(17(16)18)12-5-3-2-4-6-12/h7-12H,2-6H2,1H3
InChIKeySUMQLMJZLIDOHK-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.53
Rot. Bonds2

About 2-cyclohexyl-6-methoxy-1-oxidoquinolin-1-ium

2-cyclohexyl-6-methoxy-1-oxidoquinolin-1-ium (PubChem CID 102034593) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-cyclohexyl-6-methoxy-1-oxidoquinolin-1-ium.

Molecular Properties

Compound Name2-cyclohexyl-6-methoxy-1-oxidoquinolin-1-ium
PubChem CID102034593
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-cyclohexyl-6-methoxy-1-oxidoquinolin-1-ium
SMILESCOc1ccc2c(ccc(C3CCCCC3)[n+]2[O-])c1
InChIInChI=1S/C16H19NO2/c1-19-14-8-10-16-13(11-14)7-9-15(17(16)18)12-5-3-2-4-6-12/h7-12H,2-6H2,1H3
InChIKeySUMQLMJZLIDOHK-UHFFFAOYSA-N
XLogP3.53
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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 2-cyclohexyl-6-methoxy-1-oxidoquinolin-1-ium?
The IUPAC name of 2-cyclohexyl-6-methoxy-1-oxidoquinolin-1-ium (CID 102034593) is 2-cyclohexyl-6-methoxy-1-oxidoquinolin-1-ium.
What is the SMILES notation for 2-cyclohexyl-6-methoxy-1-oxidoquinolin-1-ium?
The canonical SMILES for 2-cyclohexyl-6-methoxy-1-oxidoquinolin-1-ium is COc1ccc2c(ccc(C3CCCCC3)[n+]2[O-])c1.
What is the InChIKey of 2-cyclohexyl-6-methoxy-1-oxidoquinolin-1-ium?
The InChIKey is SUMQLMJZLIDOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-19-14-8-10-16-13(11-14)7-9-15(17(16)18)12-5-3-2-4-6-12/h7-12H,2-6H2,1H3.
What are the key properties of 2-cyclohexyl-6-methoxy-1-oxidoquinolin-1-ium?
2-cyclohexyl-6-methoxy-1-oxidoquinolin-1-ium has a molecular weight of 257.33 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-methoxy-1-oxidoquinolin-1-ium is sourced from PubChem (CID 102034593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).