2,6-dichloro-1-methylquinolin-1-ium

C10H8Cl2N+ — CID 22263312

IUPAC2,6-dichloro-1-methylquinolin-1-ium
SMILESC[n+]1c(Cl)ccc2cc(Cl)ccc21
InChIInChI=1S/C10H8Cl2N/c1-13-9-4-3-8(11)6-7(9)2-5-10(13)12/h2-6H,1H3/q+1
InChIKeyBBSPEVXRMVAGGU-UHFFFAOYSA-N
MW213.09 g/mol
LogP2.97
Rot. Bonds

About 2,6-dichloro-1-methylquinolin-1-ium

2,6-dichloro-1-methylquinolin-1-ium (PubChem CID 22263312) has the molecular formula C10H8Cl2N+ and a molecular weight of 213.09 g/mol. Its IUPAC name is 2,6-dichloro-1-methylquinolin-1-ium.

Molecular Properties

Compound Name2,6-dichloro-1-methylquinolin-1-ium
PubChem CID22263312
Molecular FormulaC10H8Cl2N+
Molecular Weight213.09 g/mol
Exact Mass212.00
IUPAC Name2,6-dichloro-1-methylquinolin-1-ium
SMILESC[n+]1c(Cl)ccc2cc(Cl)ccc21
InChIInChI=1S/C10H8Cl2N/c1-13-9-4-3-8(11)6-7(9)2-5-10(13)12/h2-6H,1H3/q+1
InChIKeyBBSPEVXRMVAGGU-UHFFFAOYSA-N
XLogP2.97
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.09
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-1-methylquinolin-1-ium?
The IUPAC name of 2,6-dichloro-1-methylquinolin-1-ium (CID 22263312) is 2,6-dichloro-1-methylquinolin-1-ium.
What is the SMILES notation for 2,6-dichloro-1-methylquinolin-1-ium?
The canonical SMILES for 2,6-dichloro-1-methylquinolin-1-ium is C[n+]1c(Cl)ccc2cc(Cl)ccc21.
What is the InChIKey of 2,6-dichloro-1-methylquinolin-1-ium?
The InChIKey is BBSPEVXRMVAGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N/c1-13-9-4-3-8(11)6-7(9)2-5-10(13)12/h2-6H,1H3/q+1.
What are the key properties of 2,6-dichloro-1-methylquinolin-1-ium?
2,6-dichloro-1-methylquinolin-1-ium has a molecular weight of 213.09 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-1-methylquinolin-1-ium is sourced from PubChem (CID 22263312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).