bis(1-(2-bromophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride

C34H38Br2Cl2N4O — CID 70456681

IUPACbis(1-(2-bromophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride
SMILESCN(C)C1=NC(c2ccccc2Br)c2ccccc2C1.CN(C)C1=NC(c2ccccc2Br)c2ccccc2C1.Cl.Cl.O
InChIInChI=1S/2C17H17BrN2.2ClH.H2O/c2*1-20(2)16-11-12-7-3-4-8-13(12)17(19-16)14-9-5-6-10-15(14)18;;;/h2*3-10,17H,11H2,1-2H3;2*1H;1H2
InChIKeyXJOITMJZZJJLOB-UHFFFAOYSA-N
MW749.42 g/mol
LogP8.13
Rot. Bonds2

About bis(1-(2-bromophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride

bis(1-(2-bromophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride (PubChem CID 70456681) has the molecular formula C34H38Br2Cl2N4O and a molecular weight of 749.42 g/mol. Its IUPAC name is bis(1-(2-bromophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis(1-(2-bromophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride
PubChem CID70456681
Molecular FormulaC34H38Br2Cl2N4O
Molecular Weight749.42 g/mol
Exact Mass746.08
IUPAC Namebis(1-(2-bromophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride
SMILESCN(C)C1=NC(c2ccccc2Br)c2ccccc2C1.CN(C)C1=NC(c2ccccc2Br)c2ccccc2C1.Cl.Cl.O
InChIInChI=1S/2C17H17BrN2.2ClH.H2O/c2*1-20(2)16-11-12-7-3-4-8-13(12)17(19-16)14-9-5-6-10-15(14)18;;;/h2*3-10,17H,11H2,1-2H3;2*1H;1H2
InChIKeyXJOITMJZZJJLOB-UHFFFAOYSA-N
XLogP8.13
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.42
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(1-(2-bromophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride?
The IUPAC name of bis(1-(2-bromophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride (CID 70456681) is bis(1-(2-bromophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride.
What is the SMILES notation for bis(1-(2-bromophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride?
The canonical SMILES for bis(1-(2-bromophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride is CN(C)C1=NC(c2ccccc2Br)c2ccccc2C1.CN(C)C1=NC(c2ccccc2Br)c2ccccc2C1.Cl.Cl.O.
What is the InChIKey of bis(1-(2-bromophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride?
The InChIKey is XJOITMJZZJJLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H17BrN2.2ClH.H2O/c2*1-20(2)16-11-12-7-3-4-8-13(12)17(19-16)14-9-5-6-10-15(14)18;;;/h2*3-10,17H,11H2,1-2H3;2*1H;1H2.
What are the key properties of bis(1-(2-bromophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride?
bis(1-(2-bromophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride has a molecular weight of 749.42 g/mol, XLogP of 8.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2-bromophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride is sourced from PubChem (CID 70456681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).