1-(2,3-dichloropropyl)quinolin-1-ium

C12H12Cl2N+ — CID 3284272

IUPAC1-(2,3-dichloropropyl)quinolin-1-ium
SMILESClCC(Cl)C[n+]1cccc2ccccc21
InChIInChI=1S/C12H12Cl2N/c13-8-11(14)9-15-7-3-5-10-4-1-2-6-12(10)15/h1-7,11H,8-9H2/q+1
InChIKeyXFASQQKPHAOGMP-UHFFFAOYSA-N
MW241.14 g/mol
LogP2.97
Rot. Bonds3

About 1-(2,3-dichloropropyl)quinolin-1-ium

1-(2,3-dichloropropyl)quinolin-1-ium (PubChem CID 3284272) has the molecular formula C12H12Cl2N+ and a molecular weight of 241.14 g/mol. Its IUPAC name is 1-(2,3-dichloropropyl)quinolin-1-ium.

Molecular Properties

Compound Name1-(2,3-dichloropropyl)quinolin-1-ium
PubChem CID3284272
Molecular FormulaC12H12Cl2N+
Molecular Weight241.14 g/mol
Exact Mass240.03
IUPAC Name1-(2,3-dichloropropyl)quinolin-1-ium
SMILESClCC(Cl)C[n+]1cccc2ccccc21
InChIInChI=1S/C12H12Cl2N/c13-8-11(14)9-15-7-3-5-10-4-1-2-6-12(10)15/h1-7,11H,8-9H2/q+1
InChIKeyXFASQQKPHAOGMP-UHFFFAOYSA-N
XLogP2.97
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.14
LogP ≤ 52.97
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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Related Compounds

1-[(2R)-2,3-dibromopropyl]quinolin-1-ium
CID 2308916
1-(2,3-dibromopropyl)quinolin-1-ium
CID 4289107
1-(2-quinolin-1-ium-1-ylethyl)quinolin-1-ium dibromide
CID 53422079
1-[(E)-4-quinolin-1-ium-1-ylbut-2-enyl]quinolin-1-ium dibromide
CID 54580374
1-(2-chloroethyl)quinolin-1-ium perchlorate
CID 44887346
1-(11-quinolin-1-ium-1-ylundecyl)quinolin-1-ium
CID 11238482
1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide
CID 54581375
CID 13422438
CID 13422438
2-(1-quinolin-1-ium-1-ylpropan-2-ylidene)propanedinitrile
CID 139742709
1-(naphthalen-2-ylmethyl)quinolin-1-ium
CID 139742100
1-(8-pyridin-1-ium-1-yloctyl)quinolin-1-ium
CID 72724908
1-[3-[4-[4-(3-quinolin-1-ium-1-ylpropyl)phenyl]phenyl]propyl]quinolin-1-ium
CID 72721562

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichloropropyl)quinolin-1-ium?
The IUPAC name of 1-(2,3-dichloropropyl)quinolin-1-ium (CID 3284272) is 1-(2,3-dichloropropyl)quinolin-1-ium.
What is the SMILES notation for 1-(2,3-dichloropropyl)quinolin-1-ium?
The canonical SMILES for 1-(2,3-dichloropropyl)quinolin-1-ium is ClCC(Cl)C[n+]1cccc2ccccc21.
What is the InChIKey of 1-(2,3-dichloropropyl)quinolin-1-ium?
The InChIKey is XFASQQKPHAOGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N/c13-8-11(14)9-15-7-3-5-10-4-1-2-6-12(10)15/h1-7,11H,8-9H2/q+1.
What are the key properties of 1-(2,3-dichloropropyl)quinolin-1-ium?
1-(2,3-dichloropropyl)quinolin-1-ium has a molecular weight of 241.14 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichloropropyl)quinolin-1-ium is sourced from PubChem (CID 3284272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).