6,8-dichloro-N-[7-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)heptyl]-1,2,3,4-tetrahydroacridin-9-amine

C33H37Cl2N3S — CID 23645226

IUPAC6,8-dichloro-N-[7-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)heptyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESClc1cc(Cl)c2c(NCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIInChI=1S/C33H37Cl2N3S/c34-22-20-26(35)31-30(21-22)38-27-15-7-4-12-23(27)32(31)36-18-10-2-1-3-11-19-39-33-24-13-5-8-16-28(24)37-29-17-9-6-14-25(29)33/h5,8,13,16,20-21H,1-4,6-7,9-12,14-15,17-19H2,(H,36,38)
InChIKeyTVJGNZTYBOUSAY-UHFFFAOYSA-N
MW578.65 g/mol
LogP10.00
Rot. Bonds10

About 6,8-dichloro-N-[7-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)heptyl]-1,2,3,4-tetrahydroacridin-9-amine

6,8-dichloro-N-[7-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)heptyl]-1,2,3,4-tetrahydroacridin-9-amine (PubChem CID 23645226) has the molecular formula C33H37Cl2N3S and a molecular weight of 578.65 g/mol. Its IUPAC name is 6,8-dichloro-N-[7-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)heptyl]-1,2,3,4-tetrahydroacridin-9-amine.

Molecular Properties

Compound Name6,8-dichloro-N-[7-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)heptyl]-1,2,3,4-tetrahydroacridin-9-amine
PubChem CID23645226
Molecular FormulaC33H37Cl2N3S
Molecular Weight578.65 g/mol
Exact Mass577.21
IUPAC Name6,8-dichloro-N-[7-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)heptyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESClc1cc(Cl)c2c(NCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIInChI=1S/C33H37Cl2N3S/c34-22-20-26(35)31-30(21-22)38-27-15-7-4-12-23(27)32(31)36-18-10-2-1-3-11-19-39-33-24-13-5-8-16-28(24)37-29-17-9-6-14-25(29)33/h5,8,13,16,20-21H,1-4,6-7,9-12,14-15,17-19H2,(H,36,38)
InChIKeyTVJGNZTYBOUSAY-UHFFFAOYSA-N
XLogP10.00
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-N-[7-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)heptyl]-1,2,3,4-tetrahydroacridin-9-amine?
The IUPAC name of 6,8-dichloro-N-[7-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)heptyl]-1,2,3,4-tetrahydroacridin-9-amine (CID 23645226) is 6,8-dichloro-N-[7-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)heptyl]-1,2,3,4-tetrahydroacridin-9-amine.
What is the SMILES notation for 6,8-dichloro-N-[7-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)heptyl]-1,2,3,4-tetrahydroacridin-9-amine?
The canonical SMILES for 6,8-dichloro-N-[7-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)heptyl]-1,2,3,4-tetrahydroacridin-9-amine is Clc1cc(Cl)c2c(NCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3.
What is the InChIKey of 6,8-dichloro-N-[7-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)heptyl]-1,2,3,4-tetrahydroacridin-9-amine?
The InChIKey is TVJGNZTYBOUSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3S/c34-22-20-26(35)31-30(21-22)38-27-15-7-4-12-23(27)32(31)36-18-10-2-1-3-11-19-39-33-24-13-5-8-16-28(24)37-29-17-9-6-14-25(29)33/h5,8,13,16,20-21H,1-4,6-7,9-12,14-15,17-19H2,(H,36,38).
What are the key properties of 6,8-dichloro-N-[7-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)heptyl]-1,2,3,4-tetrahydroacridin-9-amine?
6,8-dichloro-N-[7-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)heptyl]-1,2,3,4-tetrahydroacridin-9-amine has a molecular weight of 578.65 g/mol, XLogP of 10.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-N-[7-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)heptyl]-1,2,3,4-tetrahydroacridin-9-amine is sourced from PubChem (CID 23645226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).