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

C25H35N3OS2 — CID 11385572

IUPAC5-(dithiolan-3-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C25H35N3OS2/c29-24(14-6-1-9-19-15-18-30-31-19)26-16-7-8-17-27-25-20-10-2-4-12-22(20)28-23-13-5-3-11-21(23)25/h2,4,10,12,19H,1,3,5-9,11,13-18H2,(H,26,29)(H,27,28)
InChIKeyIEBFRRATFZBOGS-UHFFFAOYSA-N
MW457.71 g/mol
LogP6.14
Rot. Bonds11

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

5-(dithiolan-3-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanamide (PubChem CID 11385572) has the molecular formula C25H35N3OS2 and a molecular weight of 457.71 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanamide
PubChem CID11385572
Molecular FormulaC25H35N3OS2
Molecular Weight457.71 g/mol
Exact Mass457.22
IUPAC Name5-(dithiolan-3-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C25H35N3OS2/c29-24(14-6-1-9-19-15-18-30-31-19)26-16-7-8-17-27-25-20-10-2-4-12-22(20)28-23-13-5-3-11-21(23)25/h2,4,10,12,19H,1,3,5-9,11,13-18H2,(H,26,29)(H,27,28)
InChIKeyIEBFRRATFZBOGS-UHFFFAOYSA-N
XLogP6.14
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.71
LogP ≤ 56.14
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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanamide (CID 11385572) is 5-(dithiolan-3-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanamide is O=C(CCCCC1CCSS1)NCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of 5-(dithiolan-3-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanamide?
The InChIKey is IEBFRRATFZBOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3OS2/c29-24(14-6-1-9-19-15-18-30-31-19)26-16-7-8-17-27-25-20-10-2-4-12-22(20)28-23-13-5-3-11-21(23)25/h2,4,10,12,19H,1,3,5-9,11,13-18H2,(H,26,29)(H,27,28).
What are the key properties of 5-(dithiolan-3-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanamide?
5-(dithiolan-3-yl)-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanamide has a molecular weight of 457.71 g/mol, XLogP of 6.14, 11 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-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pentanamide is sourced from PubChem (CID 11385572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).