1-benzyl-2-(chloromethoxy)quinolin-1-ium

C17H15ClNO+ — CID 139742334

IUPAC1-benzyl-2-(chloromethoxy)quinolin-1-ium
SMILESClCOc1ccc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C17H15ClNO/c18-13-20-17-11-10-15-8-4-5-9-16(15)19(17)12-14-6-2-1-3-7-14/h1-11H,12-13H2/q+1
InChIKeyCHTMUVDXNXETPW-UHFFFAOYSA-N
MW284.77 g/mol
LogP3.75
Rot. Bonds4

About 1-benzyl-2-(chloromethoxy)quinolin-1-ium

1-benzyl-2-(chloromethoxy)quinolin-1-ium (PubChem CID 139742334) has the molecular formula C17H15ClNO+ and a molecular weight of 284.77 g/mol. Its IUPAC name is 1-benzyl-2-(chloromethoxy)quinolin-1-ium.

Molecular Properties

Compound Name1-benzyl-2-(chloromethoxy)quinolin-1-ium
PubChem CID139742334
Molecular FormulaC17H15ClNO+
Molecular Weight284.77 g/mol
Exact Mass284.08
IUPAC Name1-benzyl-2-(chloromethoxy)quinolin-1-ium
SMILESClCOc1ccc2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C17H15ClNO/c18-13-20-17-11-10-15-8-4-5-9-16(15)19(17)12-14-6-2-1-3-7-14/h1-11H,12-13H2/q+1
InChIKeyCHTMUVDXNXETPW-UHFFFAOYSA-N
XLogP3.75
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzylquinolin-1-ium-2-thiol
CID 139742808
(1-benzylquinolin-1-ium-2-yl)oxymethanol;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742476
1-benzyl-2-fluoroquinolin-1-ium
CID 139741752
2-(1-benzylquinolin-1-ium-2-yl)oxyacetonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742335
4-(1-benzylquinolin-1-ium-2-yl)oxybenzonitrile
CID 139741777
(1-benzylquinolin-1-ium-2-yl)oxymethanol;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139741468
1-benzyl-2-(2-fluorophenoxy)quinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742245
2-(azidomethoxy)-1-benzylquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742440
1-benzyl-2-(3-chlorophenoxy)quinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742929
1-benzyl-2-decylquinolin-1-ium
CID 139742501
1-benzyl-2-(chloromethoxy)pyrazin-1-ium
CID 139737203
1-benzyl-2-phenylquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741835

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(chloromethoxy)quinolin-1-ium?
The IUPAC name of 1-benzyl-2-(chloromethoxy)quinolin-1-ium (CID 139742334) is 1-benzyl-2-(chloromethoxy)quinolin-1-ium.
What is the SMILES notation for 1-benzyl-2-(chloromethoxy)quinolin-1-ium?
The canonical SMILES for 1-benzyl-2-(chloromethoxy)quinolin-1-ium is ClCOc1ccc2ccccc2[n+]1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(chloromethoxy)quinolin-1-ium?
The InChIKey is CHTMUVDXNXETPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClNO/c18-13-20-17-11-10-15-8-4-5-9-16(15)19(17)12-14-6-2-1-3-7-14/h1-11H,12-13H2/q+1.
What are the key properties of 1-benzyl-2-(chloromethoxy)quinolin-1-ium?
1-benzyl-2-(chloromethoxy)quinolin-1-ium has a molecular weight of 284.77 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(chloromethoxy)quinolin-1-ium is sourced from PubChem (CID 139742334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).