1,2,3-trimethylquinolin-1-ium chloride

C12H14ClN — CID 134987005

IUPAC1,2,3-trimethylquinolin-1-ium chloride
SMILESCc1cc2ccccc2[n+](C)c1C.[Cl-]
InChIInChI=1S/C12H14N.ClH/c1-9-8-11-6-4-5-7-12(11)13(3)10(9)2;/h4-8H,1-3H3;1H/q+1;/p-1
InChIKeyYNEIDHNSHODYAL-UHFFFAOYSA-M
MW207.70 g/mol
LogP-0.71
Rot. Bonds

About 1,2,3-trimethylquinolin-1-ium chloride

1,2,3-trimethylquinolin-1-ium chloride (PubChem CID 134987005) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is 1,2,3-trimethylquinolin-1-ium chloride.

Molecular Properties

Compound Name1,2,3-trimethylquinolin-1-ium chloride
PubChem CID134987005
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC Name1,2,3-trimethylquinolin-1-ium chloride
SMILESCc1cc2ccccc2[n+](C)c1C.[Cl-]
InChIInChI=1S/C12H14N.ClH/c1-9-8-11-6-4-5-7-12(11)13(3)10(9)2;/h4-8H,1-3H3;1H/q+1;/p-1
InChIKeyYNEIDHNSHODYAL-UHFFFAOYSA-M
XLogP-0.71
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,2,3-trimethylquinolin-1-ium chloride?
The IUPAC name of 1,2,3-trimethylquinolin-1-ium chloride (CID 134987005) is 1,2,3-trimethylquinolin-1-ium chloride.
What is the SMILES notation for 1,2,3-trimethylquinolin-1-ium chloride?
The canonical SMILES for 1,2,3-trimethylquinolin-1-ium chloride is Cc1cc2ccccc2[n+](C)c1C.[Cl-].
What is the InChIKey of 1,2,3-trimethylquinolin-1-ium chloride?
The InChIKey is YNEIDHNSHODYAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N.ClH/c1-9-8-11-6-4-5-7-12(11)13(3)10(9)2;/h4-8H,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,2,3-trimethylquinolin-1-ium chloride?
1,2,3-trimethylquinolin-1-ium chloride has a molecular weight of 207.70 g/mol, XLogP of -0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethylquinolin-1-ium chloride is sourced from PubChem (CID 134987005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).