5-(dithiolan-3-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pentanamide

C28H41N3OS2 — CID 11752376

IUPAC5-(dithiolan-3-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C28H41N3OS2/c32-27(17-9-4-12-22-18-21-33-34-22)29-19-10-2-1-3-11-20-30-28-23-13-5-7-15-25(23)31-26-16-8-6-14-24(26)28/h5,7,13,15,22H,1-4,6,8-12,14,16-21H2,(H,29,32)(H,30,31)
InChIKeyUJYFHDXYPAFONC-UHFFFAOYSA-N
MW499.79 g/mol
LogP7.31
Rot. Bonds14

About 5-(dithiolan-3-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pentanamide

5-(dithiolan-3-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pentanamide (PubChem CID 11752376) has the molecular formula C28H41N3OS2 and a molecular weight of 499.79 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pentanamide
PubChem CID11752376
Molecular FormulaC28H41N3OS2
Molecular Weight499.79 g/mol
Exact Mass499.27
IUPAC Name5-(dithiolan-3-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C28H41N3OS2/c32-27(17-9-4-12-22-18-21-33-34-22)29-19-10-2-1-3-11-20-30-28-23-13-5-7-15-25(23)31-26-16-8-6-14-24(26)28/h5,7,13,15,22H,1-4,6,8-12,14,16-21H2,(H,29,32)(H,30,31)
InChIKeyUJYFHDXYPAFONC-UHFFFAOYSA-N
XLogP7.31
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.79
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pentanamide (CID 11752376) is 5-(dithiolan-3-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pentanamide is O=C(CCCCC1CCSS1)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of 5-(dithiolan-3-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pentanamide?
The InChIKey is UJYFHDXYPAFONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3OS2/c32-27(17-9-4-12-22-18-21-33-34-22)29-19-10-2-1-3-11-20-30-28-23-13-5-7-15-25(23)31-26-16-8-6-14-24(26)28/h5,7,13,15,22H,1-4,6,8-12,14,16-21H2,(H,29,32)(H,30,31).
What are the key properties of 5-(dithiolan-3-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pentanamide?
5-(dithiolan-3-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pentanamide has a molecular weight of 499.79 g/mol, XLogP of 7.31, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]pentanamide is sourced from PubChem (CID 11752376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).