N'-methyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]propane-1,3-diamine

C33H40N4S — CID 11477998

IUPACN'-methyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]propane-1,3-diamine
SMILESCN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCSc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C33H40N4S/c1-37(21-10-20-34-32-24-12-2-6-16-28(24)35-29-17-7-3-13-25(29)32)22-11-23-38-33-26-14-4-8-18-30(26)36-31-19-9-5-15-27(31)33/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,34,35)
InChIKeyIIQODJRESHGVGO-UHFFFAOYSA-N
MW524.78 g/mol
LogP7.46
Rot. Bonds10

About N'-methyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]propane-1,3-diamine

N'-methyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]propane-1,3-diamine (PubChem CID 11477998) has the molecular formula C33H40N4S and a molecular weight of 524.78 g/mol. Its IUPAC name is N'-methyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]propane-1,3-diamine
PubChem CID11477998
Molecular FormulaC33H40N4S
Molecular Weight524.78 g/mol
Exact Mass524.30
IUPAC NameN'-methyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]propane-1,3-diamine
SMILESCN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCSc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C33H40N4S/c1-37(21-10-20-34-32-24-12-2-6-16-28(24)35-29-17-7-3-13-25(29)32)22-11-23-38-33-26-14-4-8-18-30(26)36-31-19-9-5-15-27(31)33/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,34,35)
InChIKeyIIQODJRESHGVGO-UHFFFAOYSA-N
XLogP7.46
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-methyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]propane-1,3-diamine?
The IUPAC name of N'-methyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]propane-1,3-diamine (CID 11477998) is N'-methyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]propane-1,3-diamine?
The canonical SMILES for N'-methyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]propane-1,3-diamine is CN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCSc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of N'-methyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]propane-1,3-diamine?
The InChIKey is IIQODJRESHGVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4S/c1-37(21-10-20-34-32-24-12-2-6-16-28(24)35-29-17-7-3-13-25(29)32)22-11-23-38-33-26-14-4-8-18-30(26)36-31-19-9-5-15-27(31)33/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,34,35).
What are the key properties of N'-methyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]propane-1,3-diamine?
N'-methyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]propane-1,3-diamine has a molecular weight of 524.78 g/mol, XLogP of 7.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylsulfanyl)propyl]propane-1,3-diamine is sourced from PubChem (CID 11477998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).