1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium perchlorate

C13H16ClNO5S — CID 2898227

IUPAC1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium perchlorate
SMILESCC[n+]1c(SC)ccc2cc(OC)ccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H16NOS.ClHO4/c1-4-14-12-7-6-11(15-2)9-10(12)5-8-13(14)16-3;2-1(3,4)5/h5-9H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeySSEZCQPSPXDRIQ-UHFFFAOYSA-M
MW333.79 g/mol
LogP-1.88
Rot. Bonds3

About 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium perchlorate

1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium perchlorate (PubChem CID 2898227) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium perchlorate.

Molecular Properties

Compound Name1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium perchlorate
PubChem CID2898227
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium perchlorate
SMILESCC[n+]1c(SC)ccc2cc(OC)ccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H16NOS.ClHO4/c1-4-14-12-7-6-11(15-2)9-10(12)5-8-13(14)16-3;2-1(3,4)5/h5-9H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeySSEZCQPSPXDRIQ-UHFFFAOYSA-M
XLogP-1.88
TPSA105.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 5-1.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium perchlorate?
The IUPAC name of 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium perchlorate (CID 2898227) is 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium perchlorate.
What is the SMILES notation for 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium perchlorate?
The canonical SMILES for 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium perchlorate is CC[n+]1c(SC)ccc2cc(OC)ccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium perchlorate?
The InChIKey is SSEZCQPSPXDRIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16NOS.ClHO4/c1-4-14-12-7-6-11(15-2)9-10(12)5-8-13(14)16-3;2-1(3,4)5/h5-9H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium perchlorate?
1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium perchlorate has a molecular weight of 333.79 g/mol, XLogP of -1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methoxy-2-methylsulfanylquinolin-1-ium perchlorate is sourced from PubChem (CID 2898227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).