8-methyl-1,6-dihydroisoquinolino[2,1-b]isoquinolin-1-ylium-2,3,10,11-tetrol chloride

C18H14ClNO4 — CID 86641624

IUPAC8-methyl-1,6-dihydroisoquinolino[2,1-b]isoquinolin-1-ylium-2,3,10,11-tetrol chloride
SMILESCC1=c2cc(O)c(O)cc2=CC2=C3[C+]=C(O)C(O)=CC3=CCN21.[Cl-]
InChIInChI=1S/C18H13NO4.ClH/c1-9-12-7-17(22)16(21)6-11(12)4-14-13-8-18(23)15(20)5-10(13)2-3-19(9)14;/h2,4-7H,3H2,1H3,(H3-,20,21,22,23);1H
InChIKeyLLJNAUFQJIGUBT-UHFFFAOYSA-N
MW343.77 g/mol
LogP-1.78
Rot. Bonds

About 8-methyl-1,6-dihydroisoquinolino[2,1-b]isoquinolin-1-ylium-2,3,10,11-tetrol chloride

8-methyl-1,6-dihydroisoquinolino[2,1-b]isoquinolin-1-ylium-2,3,10,11-tetrol chloride (PubChem CID 86641624) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is 8-methyl-1,6-dihydroisoquinolino[2,1-b]isoquinolin-1-ylium-2,3,10,11-tetrol chloride.

Molecular Properties

Compound Name8-methyl-1,6-dihydroisoquinolino[2,1-b]isoquinolin-1-ylium-2,3,10,11-tetrol chloride
PubChem CID86641624
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name8-methyl-1,6-dihydroisoquinolino[2,1-b]isoquinolin-1-ylium-2,3,10,11-tetrol chloride
SMILESCC1=c2cc(O)c(O)cc2=CC2=C3[C+]=C(O)C(O)=CC3=CCN21.[Cl-]
InChIInChI=1S/C18H13NO4.ClH/c1-9-12-7-17(22)16(21)6-11(12)4-14-13-8-18(23)15(20)5-10(13)2-3-19(9)14;/h2,4-7H,3H2,1H3,(H3-,20,21,22,23);1H
InChIKeyLLJNAUFQJIGUBT-UHFFFAOYSA-N
XLogP-1.78
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-1,6-dihydroisoquinolino[2,1-b]isoquinolin-1-ylium-2,3,10,11-tetrol chloride?
The IUPAC name of 8-methyl-1,6-dihydroisoquinolino[2,1-b]isoquinolin-1-ylium-2,3,10,11-tetrol chloride (CID 86641624) is 8-methyl-1,6-dihydroisoquinolino[2,1-b]isoquinolin-1-ylium-2,3,10,11-tetrol chloride.
What is the SMILES notation for 8-methyl-1,6-dihydroisoquinolino[2,1-b]isoquinolin-1-ylium-2,3,10,11-tetrol chloride?
The canonical SMILES for 8-methyl-1,6-dihydroisoquinolino[2,1-b]isoquinolin-1-ylium-2,3,10,11-tetrol chloride is CC1=c2cc(O)c(O)cc2=CC2=C3[C+]=C(O)C(O)=CC3=CCN21.[Cl-].
What is the InChIKey of 8-methyl-1,6-dihydroisoquinolino[2,1-b]isoquinolin-1-ylium-2,3,10,11-tetrol chloride?
The InChIKey is LLJNAUFQJIGUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4.ClH/c1-9-12-7-17(22)16(21)6-11(12)4-14-13-8-18(23)15(20)5-10(13)2-3-19(9)14;/h2,4-7H,3H2,1H3,(H3-,20,21,22,23);1H.
What are the key properties of 8-methyl-1,6-dihydroisoquinolino[2,1-b]isoquinolin-1-ylium-2,3,10,11-tetrol chloride?
8-methyl-1,6-dihydroisoquinolino[2,1-b]isoquinolin-1-ylium-2,3,10,11-tetrol chloride has a molecular weight of 343.77 g/mol, XLogP of -1.78, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-1,6-dihydroisoquinolino[2,1-b]isoquinolin-1-ylium-2,3,10,11-tetrol chloride is sourced from PubChem (CID 86641624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).