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

C33H37Cl2N3S — CID 23645225

IUPACN-[7-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESClc1cc(Cl)c2c(SCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIInChI=1S/C33H37Cl2N3S/c34-22-20-26(35)31-30(21-22)38-29-17-9-6-14-25(29)33(31)39-19-11-3-1-2-10-18-36-32-23-12-4-7-15-27(23)37-28-16-8-5-13-24(28)32/h4,7,12,15,20-21H,1-3,5-6,8-11,13-14,16-19H2,(H,36,37)
InChIKeyBLSWTOZZEVRLDD-UHFFFAOYSA-N
MW578.65 g/mol
LogP10.00
Rot. Bonds10

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

N-[7-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine (PubChem CID 23645225) has the molecular formula C33H37Cl2N3S and a molecular weight of 578.65 g/mol. Its IUPAC name is N-[7-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine.

Molecular Properties

Compound NameN-[7-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine
PubChem CID23645225
Molecular FormulaC33H37Cl2N3S
Molecular Weight578.65 g/mol
Exact Mass577.21
IUPAC NameN-[7-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESClc1cc(Cl)c2c(SCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIInChI=1S/C33H37Cl2N3S/c34-22-20-26(35)31-30(21-22)38-29-17-9-6-14-25(29)33(31)39-19-11-3-1-2-10-18-36-32-23-12-4-7-15-27(23)37-28-16-8-5-13-24(28)32/h4,7,12,15,20-21H,1-3,5-6,8-11,13-14,16-19H2,(H,36,37)
InChIKeyBLSWTOZZEVRLDD-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 N-[7-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine?
The IUPAC name of N-[7-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine (CID 23645225) is N-[7-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine.
What is the SMILES notation for N-[7-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine?
The canonical SMILES for N-[7-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine is Clc1cc(Cl)c2c(SCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3.
What is the InChIKey of N-[7-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine?
The InChIKey is BLSWTOZZEVRLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3S/c34-22-20-26(35)31-30(21-22)38-29-17-9-6-14-25(29)33(31)39-19-11-3-1-2-10-18-36-32-23-12-4-7-15-27(23)37-28-16-8-5-13-24(28)32/h4,7,12,15,20-21H,1-3,5-6,8-11,13-14,16-19H2,(H,36,37).
What are the key properties of N-[7-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine?
N-[7-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]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 N-[7-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]heptyl]-1,2,3,4-tetrahydroacridin-9-amine is sourced from PubChem (CID 23645225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).