5-(dithiolan-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pentanamide

C27H39N3OS2 — CID 11352229

IUPAC5-(dithiolan-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C27H39N3OS2/c31-26(16-8-3-11-21-17-20-32-33-21)28-18-9-1-2-10-19-29-27-22-12-4-6-14-24(22)30-25-15-7-5-13-23(25)27/h4,6,12,14,21H,1-3,5,7-11,13,15-20H2,(H,28,31)(H,29,30)
InChIKeyGWKZBCSXCDIJEX-UHFFFAOYSA-N
MW485.76 g/mol
LogP6.92
Rot. Bonds13

About 5-(dithiolan-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pentanamide

5-(dithiolan-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pentanamide (PubChem CID 11352229) has the molecular formula C27H39N3OS2 and a molecular weight of 485.76 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pentanamide
PubChem CID11352229
Molecular FormulaC27H39N3OS2
Molecular Weight485.76 g/mol
Exact Mass485.25
IUPAC Name5-(dithiolan-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C27H39N3OS2/c31-26(16-8-3-11-21-17-20-32-33-21)28-18-9-1-2-10-19-29-27-22-12-4-6-14-24(22)30-25-15-7-5-13-23(25)27/h4,6,12,14,21H,1-3,5,7-11,13,15-20H2,(H,28,31)(H,29,30)
InChIKeyGWKZBCSXCDIJEX-UHFFFAOYSA-N
XLogP6.92
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.76
LogP ≤ 56.92
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-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pentanamide (CID 11352229) is 5-(dithiolan-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pentanamide is O=C(CCCCC1CCSS1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of 5-(dithiolan-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pentanamide?
The InChIKey is GWKZBCSXCDIJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3OS2/c31-26(16-8-3-11-21-17-20-32-33-21)28-18-9-1-2-10-19-29-27-22-12-4-6-14-24(22)30-25-15-7-5-13-23(25)27/h4,6,12,14,21H,1-3,5,7-11,13,15-20H2,(H,28,31)(H,29,30).
What are the key properties of 5-(dithiolan-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pentanamide?
5-(dithiolan-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pentanamide has a molecular weight of 485.76 g/mol, XLogP of 6.92, 13 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-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pentanamide is sourced from PubChem (CID 11352229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).