2-(chloromethyl)-1-naphthalen-1-ylquinolin-1-ium chloride

C20H15Cl2N — CID 67708211

IUPAC2-(chloromethyl)-1-naphthalen-1-ylquinolin-1-ium chloride
SMILESClCc1ccc2ccccc2[n+]1-c1cccc2ccccc12.[Cl-]
InChIInChI=1S/C20H15ClN.ClH/c21-14-17-13-12-16-7-2-4-10-19(16)22(17)20-11-5-8-15-6-1-3-9-18(15)20;/h1-13H,14H2;1H/q+1;/p-1
InChIKeyKMBVLAZABNDCTO-UHFFFAOYSA-M
MW340.25 g/mol
LogP2.01
Rot. Bonds2

About 2-(chloromethyl)-1-naphthalen-1-ylquinolin-1-ium chloride

2-(chloromethyl)-1-naphthalen-1-ylquinolin-1-ium chloride (PubChem CID 67708211) has the molecular formula C20H15Cl2N and a molecular weight of 340.25 g/mol. Its IUPAC name is 2-(chloromethyl)-1-naphthalen-1-ylquinolin-1-ium chloride.

Molecular Properties

Compound Name2-(chloromethyl)-1-naphthalen-1-ylquinolin-1-ium chloride
PubChem CID67708211
Molecular FormulaC20H15Cl2N
Molecular Weight340.25 g/mol
Exact Mass339.06
IUPAC Name2-(chloromethyl)-1-naphthalen-1-ylquinolin-1-ium chloride
SMILESClCc1ccc2ccccc2[n+]1-c1cccc2ccccc12.[Cl-]
InChIInChI=1S/C20H15ClN.ClH/c21-14-17-13-12-16-7-2-4-10-19(16)22(17)20-11-5-8-15-6-1-3-9-18(15)20;/h1-13H,14H2;1H/q+1;/p-1
InChIKeyKMBVLAZABNDCTO-UHFFFAOYSA-M
XLogP2.01
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(chloromethyl)-1-naphthalen-1-ylquinolin-1-ium chloride?
The IUPAC name of 2-(chloromethyl)-1-naphthalen-1-ylquinolin-1-ium chloride (CID 67708211) is 2-(chloromethyl)-1-naphthalen-1-ylquinolin-1-ium chloride.
What is the SMILES notation for 2-(chloromethyl)-1-naphthalen-1-ylquinolin-1-ium chloride?
The canonical SMILES for 2-(chloromethyl)-1-naphthalen-1-ylquinolin-1-ium chloride is ClCc1ccc2ccccc2[n+]1-c1cccc2ccccc12.[Cl-].
What is the InChIKey of 2-(chloromethyl)-1-naphthalen-1-ylquinolin-1-ium chloride?
The InChIKey is KMBVLAZABNDCTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15ClN.ClH/c21-14-17-13-12-16-7-2-4-10-19(16)22(17)20-11-5-8-15-6-1-3-9-18(15)20;/h1-13H,14H2;1H/q+1;/p-1.
What are the key properties of 2-(chloromethyl)-1-naphthalen-1-ylquinolin-1-ium chloride?
2-(chloromethyl)-1-naphthalen-1-ylquinolin-1-ium chloride has a molecular weight of 340.25 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-naphthalen-1-ylquinolin-1-ium chloride is sourced from PubChem (CID 67708211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).