1-benzyl-6-methoxy-4-methylquinolin-1-ium chloride

C18H18ClNO — CID 2834440

IUPAC1-benzyl-6-methoxy-4-methylquinolin-1-ium chloride
SMILESCOc1ccc2c(c1)c(C)cc[n+]2Cc1ccccc1.[Cl-]
InChIInChI=1S/C18H18NO.ClH/c1-14-10-11-19(13-15-6-4-3-5-7-15)18-9-8-16(20-2)12-17(14)18;/h3-12H,13H2,1-2H3;1H/q+1;/p-1
InChIKeyOOTWXSUQHSNMOV-UHFFFAOYSA-M
MW299.80 g/mol
LogP0.50
Rot. Bonds3

About 1-benzyl-6-methoxy-4-methylquinolin-1-ium chloride

1-benzyl-6-methoxy-4-methylquinolin-1-ium chloride (PubChem CID 2834440) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-benzyl-6-methoxy-4-methylquinolin-1-ium chloride.

Molecular Properties

Compound Name1-benzyl-6-methoxy-4-methylquinolin-1-ium chloride
PubChem CID2834440
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name1-benzyl-6-methoxy-4-methylquinolin-1-ium chloride
SMILESCOc1ccc2c(c1)c(C)cc[n+]2Cc1ccccc1.[Cl-]
InChIInChI=1S/C18H18NO.ClH/c1-14-10-11-19(13-15-6-4-3-5-7-15)18-9-8-16(20-2)12-17(14)18;/h3-12H,13H2,1-2H3;1H/q+1;/p-1
InChIKeyOOTWXSUQHSNMOV-UHFFFAOYSA-M
XLogP0.50
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-methoxy-4-methylquinolin-1-ium chloride?
The IUPAC name of 1-benzyl-6-methoxy-4-methylquinolin-1-ium chloride (CID 2834440) is 1-benzyl-6-methoxy-4-methylquinolin-1-ium chloride.
What is the SMILES notation for 1-benzyl-6-methoxy-4-methylquinolin-1-ium chloride?
The canonical SMILES for 1-benzyl-6-methoxy-4-methylquinolin-1-ium chloride is COc1ccc2c(c1)c(C)cc[n+]2Cc1ccccc1.[Cl-].
What is the InChIKey of 1-benzyl-6-methoxy-4-methylquinolin-1-ium chloride?
The InChIKey is OOTWXSUQHSNMOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18NO.ClH/c1-14-10-11-19(13-15-6-4-3-5-7-15)18-9-8-16(20-2)12-17(14)18;/h3-12H,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-6-methoxy-4-methylquinolin-1-ium chloride?
1-benzyl-6-methoxy-4-methylquinolin-1-ium chloride has a molecular weight of 299.80 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-methoxy-4-methylquinolin-1-ium chloride is sourced from PubChem (CID 2834440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).