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

C34H40Cl2N4O — CID 70456847

IUPACbis(N,N-dimethyl-1-phenyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride
SMILESCN(C)C1=NC(c2ccccc2)c2ccccc2C1.CN(C)C1=NC(c2ccccc2)c2ccccc2C1.Cl.Cl.O
InChIInChI=1S/2C17H18N2.2ClH.H2O/c2*1-19(2)16-12-14-10-6-7-11-15(14)17(18-16)13-8-4-3-5-9-13;;;/h2*3-11,17H,12H2,1-2H3;2*1H;1H2
InChIKeyRWTWTQKBYSJUBG-UHFFFAOYSA-N
MW591.63 g/mol
LogP6.60
Rot. Bonds2

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

bis(N,N-dimethyl-1-phenyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride (PubChem CID 70456847) has the molecular formula C34H40Cl2N4O and a molecular weight of 591.63 g/mol. Its IUPAC name is bis(N,N-dimethyl-1-phenyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis(N,N-dimethyl-1-phenyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride
PubChem CID70456847
Molecular FormulaC34H40Cl2N4O
Molecular Weight591.63 g/mol
Exact Mass590.26
IUPAC Namebis(N,N-dimethyl-1-phenyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride
SMILESCN(C)C1=NC(c2ccccc2)c2ccccc2C1.CN(C)C1=NC(c2ccccc2)c2ccccc2C1.Cl.Cl.O
InChIInChI=1S/2C17H18N2.2ClH.H2O/c2*1-19(2)16-12-14-10-6-7-11-15(14)17(18-16)13-8-4-3-5-9-13;;;/h2*3-11,17H,12H2,1-2H3;2*1H;1H2
InChIKeyRWTWTQKBYSJUBG-UHFFFAOYSA-N
XLogP6.60
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethyl-1-phenyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride?
The IUPAC name of bis(N,N-dimethyl-1-phenyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride (CID 70456847) is bis(N,N-dimethyl-1-phenyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride.
What is the SMILES notation for bis(N,N-dimethyl-1-phenyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride?
The canonical SMILES for bis(N,N-dimethyl-1-phenyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride is CN(C)C1=NC(c2ccccc2)c2ccccc2C1.CN(C)C1=NC(c2ccccc2)c2ccccc2C1.Cl.Cl.O.
What is the InChIKey of bis(N,N-dimethyl-1-phenyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride?
The InChIKey is RWTWTQKBYSJUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18N2.2ClH.H2O/c2*1-19(2)16-12-14-10-6-7-11-15(14)17(18-16)13-8-4-3-5-9-13;;;/h2*3-11,17H,12H2,1-2H3;2*1H;1H2.
What are the key properties of bis(N,N-dimethyl-1-phenyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride?
bis(N,N-dimethyl-1-phenyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride has a molecular weight of 591.63 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethyl-1-phenyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride is sourced from PubChem (CID 70456847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).