7-N-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride

C16H17Cl4N3 — CID 90664804

IUPAC7-N-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride
SMILESCl.Cl.Cl.Nc1nccc2ccc(NCc3cccc(Cl)c3)cc12
InChIInChI=1S/C16H14ClN3.3ClH/c17-13-3-1-2-11(8-13)10-20-14-5-4-12-6-7-19-16(18)15(12)9-14;;;/h1-9,20H,10H2,(H2,18,19);3*1H
InChIKeyGGNCYOWYFDFKKT-UHFFFAOYSA-N
MW393.15 g/mol
LogP5.35
Rot. Bonds3

About 7-N-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride

7-N-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride (PubChem CID 90664804) has the molecular formula C16H17Cl4N3 and a molecular weight of 393.15 g/mol. Its IUPAC name is 7-N-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride.

Molecular Properties

Compound Name7-N-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride
PubChem CID90664804
Molecular FormulaC16H17Cl4N3
Molecular Weight393.15 g/mol
Exact Mass391.02
IUPAC Name7-N-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride
SMILESCl.Cl.Cl.Nc1nccc2ccc(NCc3cccc(Cl)c3)cc12
InChIInChI=1S/C16H14ClN3.3ClH/c17-13-3-1-2-11(8-13)10-20-14-5-4-12-6-7-19-16(18)15(12)9-14;;;/h1-9,20H,10H2,(H2,18,19);3*1H
InChIKeyGGNCYOWYFDFKKT-UHFFFAOYSA-N
XLogP5.35
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.15
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride?
The IUPAC name of 7-N-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride (CID 90664804) is 7-N-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride.
What is the SMILES notation for 7-N-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride?
The canonical SMILES for 7-N-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride is Cl.Cl.Cl.Nc1nccc2ccc(NCc3cccc(Cl)c3)cc12.
What is the InChIKey of 7-N-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride?
The InChIKey is GGNCYOWYFDFKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3.3ClH/c17-13-3-1-2-11(8-13)10-20-14-5-4-12-6-7-19-16(18)15(12)9-14;;;/h1-9,20H,10H2,(H2,18,19);3*1H.
What are the key properties of 7-N-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride?
7-N-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride has a molecular weight of 393.15 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(3-chlorophenyl)methyl]isoquinoline-1,7-diamine;trihydrochloride is sourced from PubChem (CID 90664804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).