3-chloro-7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-ol iodide

C18H19ClINO — CID 11669109

IUPAC3-chloro-7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-ol iodide
SMILESC[N+]12CCc3ccccc3C1c1cc(O)c(Cl)cc1CC2.[I-]
InChIInChI=1S/C18H18ClNO.HI/c1-20-8-6-12-4-2-3-5-14(12)18(20)15-11-17(21)16(19)10-13(15)7-9-20;/h2-5,10-11,18H,6-9H2,1H3;1H
InChIKeyLLUIZQLDEKEYEH-UHFFFAOYSA-N
MW427.71 g/mol
LogP0.70
Rot. Bonds

About 3-chloro-7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-ol iodide

3-chloro-7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-ol iodide (PubChem CID 11669109) has the molecular formula C18H19ClINO and a molecular weight of 427.71 g/mol. Its IUPAC name is 3-chloro-7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-ol iodide.

Molecular Properties

Compound Name3-chloro-7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-ol iodide
PubChem CID11669109
Molecular FormulaC18H19ClINO
Molecular Weight427.71 g/mol
Exact Mass427.02
IUPAC Name3-chloro-7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-ol iodide
SMILESC[N+]12CCc3ccccc3C1c1cc(O)c(Cl)cc1CC2.[I-]
InChIInChI=1S/C18H18ClNO.HI/c1-20-8-6-12-4-2-3-5-14(12)18(20)15-11-17(21)16(19)10-13(15)7-9-20;/h2-5,10-11,18H,6-9H2,1H3;1H
InChIKeyLLUIZQLDEKEYEH-UHFFFAOYSA-N
XLogP0.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.71
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-ol iodide?
The IUPAC name of 3-chloro-7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-ol iodide (CID 11669109) is 3-chloro-7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-ol iodide.
What is the SMILES notation for 3-chloro-7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-ol iodide?
The canonical SMILES for 3-chloro-7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-ol iodide is C[N+]12CCc3ccccc3C1c1cc(O)c(Cl)cc1CC2.[I-].
What is the InChIKey of 3-chloro-7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-ol iodide?
The InChIKey is LLUIZQLDEKEYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO.HI/c1-20-8-6-12-4-2-3-5-14(12)18(20)15-11-17(21)16(19)10-13(15)7-9-20;/h2-5,10-11,18H,6-9H2,1H3;1H.
What are the key properties of 3-chloro-7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-ol iodide?
3-chloro-7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-ol iodide has a molecular weight of 427.71 g/mol, XLogP of 0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-methyl-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-ol iodide is sourced from PubChem (CID 11669109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).