7-N-[(3,4-dichlorophenyl)methyl]isoquinoline-1,7-diamine;tetrahydrochloride

C16H17Cl6N3 — CID 90664435

IUPAC7-N-[(3,4-dichlorophenyl)methyl]isoquinoline-1,7-diamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.Nc1nccc2ccc(NCc3ccc(Cl)c(Cl)c3)cc12
InChIInChI=1S/C16H13Cl2N3.4ClH/c17-14-4-1-10(7-15(14)18)9-21-12-3-2-11-5-6-20-16(19)13(11)8-12;;;;/h1-8,21H,9H2,(H2,19,20);4*1H
InChIKeyNXZSLTIGATVASE-UHFFFAOYSA-N
MW464.05 g/mol
LogP6.42
Rot. Bonds3

About 7-N-[(3,4-dichlorophenyl)methyl]isoquinoline-1,7-diamine;tetrahydrochloride

7-N-[(3,4-dichlorophenyl)methyl]isoquinoline-1,7-diamine;tetrahydrochloride (PubChem CID 90664435) has the molecular formula C16H17Cl6N3 and a molecular weight of 464.05 g/mol. Its IUPAC name is 7-N-[(3,4-dichlorophenyl)methyl]isoquinoline-1,7-diamine;tetrahydrochloride.

Molecular Properties

Compound Name7-N-[(3,4-dichlorophenyl)methyl]isoquinoline-1,7-diamine;tetrahydrochloride
PubChem CID90664435
Molecular FormulaC16H17Cl6N3
Molecular Weight464.05 g/mol
Exact Mass460.96
IUPAC Name7-N-[(3,4-dichlorophenyl)methyl]isoquinoline-1,7-diamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.Nc1nccc2ccc(NCc3ccc(Cl)c(Cl)c3)cc12
InChIInChI=1S/C16H13Cl2N3.4ClH/c17-14-4-1-10(7-15(14)18)9-21-12-3-2-11-5-6-20-16(19)13(11)8-12;;;;/h1-8,21H,9H2,(H2,19,20);4*1H
InChIKeyNXZSLTIGATVASE-UHFFFAOYSA-N
XLogP6.42
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.05
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(3,4-dichlorophenyl)methyl]isoquinoline-1,7-diamine;tetrahydrochloride?
The IUPAC name of 7-N-[(3,4-dichlorophenyl)methyl]isoquinoline-1,7-diamine;tetrahydrochloride (CID 90664435) is 7-N-[(3,4-dichlorophenyl)methyl]isoquinoline-1,7-diamine;tetrahydrochloride.
What is the SMILES notation for 7-N-[(3,4-dichlorophenyl)methyl]isoquinoline-1,7-diamine;tetrahydrochloride?
The canonical SMILES for 7-N-[(3,4-dichlorophenyl)methyl]isoquinoline-1,7-diamine;tetrahydrochloride is Cl.Cl.Cl.Cl.Nc1nccc2ccc(NCc3ccc(Cl)c(Cl)c3)cc12.
What is the InChIKey of 7-N-[(3,4-dichlorophenyl)methyl]isoquinoline-1,7-diamine;tetrahydrochloride?
The InChIKey is NXZSLTIGATVASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3.4ClH/c17-14-4-1-10(7-15(14)18)9-21-12-3-2-11-5-6-20-16(19)13(11)8-12;;;;/h1-8,21H,9H2,(H2,19,20);4*1H.
What are the key properties of 7-N-[(3,4-dichlorophenyl)methyl]isoquinoline-1,7-diamine;tetrahydrochloride?
7-N-[(3,4-dichlorophenyl)methyl]isoquinoline-1,7-diamine;tetrahydrochloride has a molecular weight of 464.05 g/mol, XLogP of 6.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(3,4-dichlorophenyl)methyl]isoquinoline-1,7-diamine;tetrahydrochloride is sourced from PubChem (CID 90664435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).