bis(1-(2-chlorophenyl)-3-(dimethylamino)-1,4-dihydroisoquinolin-8-ol);hydrate;dihydrobromide

C34H38Br2Cl2N4O3 — CID 70456743

IUPACbis(1-(2-chlorophenyl)-3-(dimethylamino)-1,4-dihydroisoquinolin-8-ol);hydrate;dihydrobromide
SMILESBr.Br.CN(C)C1=NC(c2ccccc2Cl)c2c(O)cccc2C1.CN(C)C1=NC(c2ccccc2Cl)c2c(O)cccc2C1.O
InChIInChI=1S/2C17H17ClN2O.2BrH.H2O/c2*1-20(2)15-10-11-6-5-9-14(21)16(11)17(19-15)12-7-3-4-8-13(12)18;;;/h2*3-9,17,21H,10H2,1-2H3;2*1H;1H2
InChIKeyWZWUVNUZTQQHLL-UHFFFAOYSA-N
MW781.42 g/mol
LogP7.63
Rot. Bonds2

About bis(1-(2-chlorophenyl)-3-(dimethylamino)-1,4-dihydroisoquinolin-8-ol);hydrate;dihydrobromide

bis(1-(2-chlorophenyl)-3-(dimethylamino)-1,4-dihydroisoquinolin-8-ol);hydrate;dihydrobromide (PubChem CID 70456743) has the molecular formula C34H38Br2Cl2N4O3 and a molecular weight of 781.42 g/mol. Its IUPAC name is bis(1-(2-chlorophenyl)-3-(dimethylamino)-1,4-dihydroisoquinolin-8-ol);hydrate;dihydrobromide.

Molecular Properties

Compound Namebis(1-(2-chlorophenyl)-3-(dimethylamino)-1,4-dihydroisoquinolin-8-ol);hydrate;dihydrobromide
PubChem CID70456743
Molecular FormulaC34H38Br2Cl2N4O3
Molecular Weight781.42 g/mol
Exact Mass778.07
IUPAC Namebis(1-(2-chlorophenyl)-3-(dimethylamino)-1,4-dihydroisoquinolin-8-ol);hydrate;dihydrobromide
SMILESBr.Br.CN(C)C1=NC(c2ccccc2Cl)c2c(O)cccc2C1.CN(C)C1=NC(c2ccccc2Cl)c2c(O)cccc2C1.O
InChIInChI=1S/2C17H17ClN2O.2BrH.H2O/c2*1-20(2)15-10-11-6-5-9-14(21)16(11)17(19-15)12-7-3-4-8-13(12)18;;;/h2*3-9,17,21H,10H2,1-2H3;2*1H;1H2
InChIKeyWZWUVNUZTQQHLL-UHFFFAOYSA-N
XLogP7.63
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.42
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-(2-chlorophenyl)-3-(dimethylamino)-1,4-dihydroisoquinolin-8-ol);hydrate;dihydrobromide?
The IUPAC name of bis(1-(2-chlorophenyl)-3-(dimethylamino)-1,4-dihydroisoquinolin-8-ol);hydrate;dihydrobromide (CID 70456743) is bis(1-(2-chlorophenyl)-3-(dimethylamino)-1,4-dihydroisoquinolin-8-ol);hydrate;dihydrobromide.
What is the SMILES notation for bis(1-(2-chlorophenyl)-3-(dimethylamino)-1,4-dihydroisoquinolin-8-ol);hydrate;dihydrobromide?
The canonical SMILES for bis(1-(2-chlorophenyl)-3-(dimethylamino)-1,4-dihydroisoquinolin-8-ol);hydrate;dihydrobromide is Br.Br.CN(C)C1=NC(c2ccccc2Cl)c2c(O)cccc2C1.CN(C)C1=NC(c2ccccc2Cl)c2c(O)cccc2C1.O.
What is the InChIKey of bis(1-(2-chlorophenyl)-3-(dimethylamino)-1,4-dihydroisoquinolin-8-ol);hydrate;dihydrobromide?
The InChIKey is WZWUVNUZTQQHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H17ClN2O.2BrH.H2O/c2*1-20(2)15-10-11-6-5-9-14(21)16(11)17(19-15)12-7-3-4-8-13(12)18;;;/h2*3-9,17,21H,10H2,1-2H3;2*1H;1H2.
What are the key properties of bis(1-(2-chlorophenyl)-3-(dimethylamino)-1,4-dihydroisoquinolin-8-ol);hydrate;dihydrobromide?
bis(1-(2-chlorophenyl)-3-(dimethylamino)-1,4-dihydroisoquinolin-8-ol);hydrate;dihydrobromide has a molecular weight of 781.42 g/mol, XLogP of 7.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2-chlorophenyl)-3-(dimethylamino)-1,4-dihydroisoquinolin-8-ol);hydrate;dihydrobromide is sourced from PubChem (CID 70456743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).