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

C36H42Cl4N4O — CID 70456061

IUPACbis(1-(2-chloro-3-methylphenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride
SMILESCc1cccc(C2N=C(N(C)C)Cc3ccccc32)c1Cl.Cc1cccc(C2N=C(N(C)C)Cc3ccccc32)c1Cl.Cl.Cl.O
InChIInChI=1S/2C18H19ClN2.2ClH.H2O/c2*1-12-7-6-10-15(17(12)19)18-14-9-5-4-8-13(14)11-16(20-18)21(2)3;;;/h2*4-10,18H,11H2,1-3H3;2*1H;1H2
InChIKeyXTFPMOJMMSTXRC-UHFFFAOYSA-N
MW688.57 g/mol
LogP8.53
Rot. Bonds2

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

bis(1-(2-chloro-3-methylphenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride (PubChem CID 70456061) has the molecular formula C36H42Cl4N4O and a molecular weight of 688.57 g/mol. Its IUPAC name is bis(1-(2-chloro-3-methylphenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis(1-(2-chloro-3-methylphenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride
PubChem CID70456061
Molecular FormulaC36H42Cl4N4O
Molecular Weight688.57 g/mol
Exact Mass686.21
IUPAC Namebis(1-(2-chloro-3-methylphenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride
SMILESCc1cccc(C2N=C(N(C)C)Cc3ccccc32)c1Cl.Cc1cccc(C2N=C(N(C)C)Cc3ccccc32)c1Cl.Cl.Cl.O
InChIInChI=1S/2C18H19ClN2.2ClH.H2O/c2*1-12-7-6-10-15(17(12)19)18-14-9-5-4-8-13(14)11-16(20-18)21(2)3;;;/h2*4-10,18H,11H2,1-3H3;2*1H;1H2
InChIKeyXTFPMOJMMSTXRC-UHFFFAOYSA-N
XLogP8.53
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.57
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(1-(2-chloro-3-methylphenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride?
The IUPAC name of bis(1-(2-chloro-3-methylphenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride (CID 70456061) is bis(1-(2-chloro-3-methylphenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride.
What is the SMILES notation for bis(1-(2-chloro-3-methylphenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride?
The canonical SMILES for bis(1-(2-chloro-3-methylphenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride is Cc1cccc(C2N=C(N(C)C)Cc3ccccc32)c1Cl.Cc1cccc(C2N=C(N(C)C)Cc3ccccc32)c1Cl.Cl.Cl.O.
What is the InChIKey of bis(1-(2-chloro-3-methylphenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride?
The InChIKey is XTFPMOJMMSTXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H19ClN2.2ClH.H2O/c2*1-12-7-6-10-15(17(12)19)18-14-9-5-4-8-13(14)11-16(20-18)21(2)3;;;/h2*4-10,18H,11H2,1-3H3;2*1H;1H2.
What are the key properties of bis(1-(2-chloro-3-methylphenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride?
bis(1-(2-chloro-3-methylphenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride has a molecular weight of 688.57 g/mol, XLogP of 8.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2-chloro-3-methylphenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride is sourced from PubChem (CID 70456061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).