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

C32H35Cl2N3S — CID 23645227

IUPACN-[6-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESClc1cc(Cl)c2c(SCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIInChI=1S/C32H35Cl2N3S/c33-21-19-25(34)30-29(20-21)37-28-16-8-5-13-24(28)32(30)38-18-10-2-1-9-17-35-31-22-11-3-6-14-26(22)36-27-15-7-4-12-23(27)31/h3,6,11,14,19-20H,1-2,4-5,7-10,12-13,15-18H2,(H,35,36)
InChIKeyIJFBNCJAPVDBOX-UHFFFAOYSA-N
MW564.63 g/mol
LogP9.61
Rot. Bonds9

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

N-[6-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine (PubChem CID 23645227) has the molecular formula C32H35Cl2N3S and a molecular weight of 564.63 g/mol. Its IUPAC name is N-[6-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine.

Molecular Properties

Compound NameN-[6-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine
PubChem CID23645227
Molecular FormulaC32H35Cl2N3S
Molecular Weight564.63 g/mol
Exact Mass563.19
IUPAC NameN-[6-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine
SMILESClc1cc(Cl)c2c(SCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIInChI=1S/C32H35Cl2N3S/c33-21-19-25(34)30-29(20-21)37-28-16-8-5-13-24(28)32(30)38-18-10-2-1-9-17-35-31-22-11-3-6-14-26(22)36-27-15-7-4-12-23(27)31/h3,6,11,14,19-20H,1-2,4-5,7-10,12-13,15-18H2,(H,35,36)
InChIKeyIJFBNCJAPVDBOX-UHFFFAOYSA-N
XLogP9.61
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 59.61
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-[6-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine?
The IUPAC name of N-[6-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine (CID 23645227) is N-[6-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine.
What is the SMILES notation for N-[6-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine?
The canonical SMILES for N-[6-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine is Clc1cc(Cl)c2c(SCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3.
What is the InChIKey of N-[6-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine?
The InChIKey is IJFBNCJAPVDBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2N3S/c33-21-19-25(34)30-29(20-21)37-28-16-8-5-13-24(28)32(30)38-18-10-2-1-9-17-35-31-22-11-3-6-14-26(22)36-27-15-7-4-12-23(27)31/h3,6,11,14,19-20H,1-2,4-5,7-10,12-13,15-18H2,(H,35,36).
What are the key properties of N-[6-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine?
N-[6-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine has a molecular weight of 564.63 g/mol, XLogP of 9.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]hexyl]-1,2,3,4-tetrahydroacridin-9-amine is sourced from PubChem (CID 23645227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).