6-(3-chloropropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium

C20H19ClN+ — CID 46930833

IUPAC6-(3-chloropropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium
SMILESClCCCc1cc2ccccc2c2[n+]1CCc1ccccc1-2
InChIInChI=1S/C20H19ClN/c21-12-5-8-17-14-16-7-2-4-10-19(16)20-18-9-3-1-6-15(18)11-13-22(17)20/h1-4,6-7,9-10,14H,5,8,11-13H2/q+1
InChIKeyDVAMRLQVWFMASB-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.52
Rot. Bonds3

About 6-(3-chloropropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium

6-(3-chloropropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium (PubChem CID 46930833) has the molecular formula C20H19ClN+ and a molecular weight of 308.83 g/mol. Its IUPAC name is 6-(3-chloropropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium.

Molecular Properties

Compound Name6-(3-chloropropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium
PubChem CID46930833
Molecular FormulaC20H19ClN+
Molecular Weight308.83 g/mol
Exact Mass308.12
IUPAC Name6-(3-chloropropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium
SMILESClCCCc1cc2ccccc2c2[n+]1CCc1ccccc1-2
InChIInChI=1S/C20H19ClN/c21-12-5-8-17-14-16-7-2-4-10-19(16)20-18-9-3-1-6-15(18)11-13-22(17)20/h1-4,6-7,9-10,14H,5,8,11-13H2/q+1
InChIKeyDVAMRLQVWFMASB-UHFFFAOYSA-N
XLogP4.52
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.52
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

6-(2-methylpropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium
CID 46930745
6-(cyclohexylmethyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium
CID 46930835
hexafluoroantimony(1-);8-hexyl-2,3-dimethoxy-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium
CID 46928909
9,10-dihydrophenanthrene;phenanthrene
CID 159340402
2-methyl-1-[4-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)butyl]-3,4-dihydroisoquinolin-2-ium
CID 129295182
8-(4-chlorophenyl)-2,3-dimethoxy-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium;hexafluoroantimony(1-)
CID 46928906
9-(9-chlorononoxy)anthracene
CID 21280847
6-[10-(7,8-dihydrobenzo[c]phenanthren-6-yl)anthracen-9-yl]-7,8-dihydrobenzo[c]phenanthrene
CID 144726294
2-chloro-1-(4-hydroxynaphthalen-2-yl)ethanone
CID 131852255
3-[2-[3-chloro-5-[2-(5,6-dihydrobenzo[h]quinolin-3-yl)phenyl]phenyl]phenyl]benzo[h]quinoline
CID 142296858
9,10-dihydrophenanthrene;methane
CID 174728506
tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloropropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium?
The IUPAC name of 6-(3-chloropropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium (CID 46930833) is 6-(3-chloropropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium.
What is the SMILES notation for 6-(3-chloropropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium?
The canonical SMILES for 6-(3-chloropropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium is ClCCCc1cc2ccccc2c2[n+]1CCc1ccccc1-2.
What is the InChIKey of 6-(3-chloropropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium?
The InChIKey is DVAMRLQVWFMASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN/c21-12-5-8-17-14-16-7-2-4-10-19(16)20-18-9-3-1-6-15(18)11-13-22(17)20/h1-4,6-7,9-10,14H,5,8,11-13H2/q+1.
What are the key properties of 6-(3-chloropropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium?
6-(3-chloropropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium has a molecular weight of 308.83 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloropropyl)-8,9-dihydroisoquinolino[1,2-a]isoquinolin-7-ium is sourced from PubChem (CID 46930833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).