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

C26H37N3OS2 — CID 23645223

IUPAC5-(dithiolan-3-yl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C26H37N3OS2/c30-25(15-7-2-10-20-16-19-31-32-20)27-17-8-1-9-18-28-26-21-11-3-5-13-23(21)29-24-14-6-4-12-22(24)26/h3,5,11,13,20H,1-2,4,6-10,12,14-19H2,(H,27,30)(H,28,29)
InChIKeyTYGMTYRXRCSMAH-UHFFFAOYSA-N
MW471.74 g/mol
LogP6.53
Rot. Bonds12

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

5-(dithiolan-3-yl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]pentanamide (PubChem CID 23645223) has the molecular formula C26H37N3OS2 and a molecular weight of 471.74 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]pentanamide
PubChem CID23645223
Molecular FormulaC26H37N3OS2
Molecular Weight471.74 g/mol
Exact Mass471.24
IUPAC Name5-(dithiolan-3-yl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C26H37N3OS2/c30-25(15-7-2-10-20-16-19-31-32-20)27-17-8-1-9-18-28-26-21-11-3-5-13-23(21)29-24-14-6-4-12-22(24)26/h3,5,11,13,20H,1-2,4,6-10,12,14-19H2,(H,27,30)(H,28,29)
InChIKeyTYGMTYRXRCSMAH-UHFFFAOYSA-N
XLogP6.53
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.74
LogP ≤ 56.53
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-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]pentanamide (CID 23645223) is 5-(dithiolan-3-yl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]pentanamide is O=C(CCCCC1CCSS1)NCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of 5-(dithiolan-3-yl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]pentanamide?
The InChIKey is TYGMTYRXRCSMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3OS2/c30-25(15-7-2-10-20-16-19-31-32-20)27-17-8-1-9-18-28-26-21-11-3-5-13-23(21)29-24-14-6-4-12-22(24)26/h3,5,11,13,20H,1-2,4,6-10,12,14-19H2,(H,27,30)(H,28,29).
What are the key properties of 5-(dithiolan-3-yl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]pentanamide?
5-(dithiolan-3-yl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]pentanamide has a molecular weight of 471.74 g/mol, XLogP of 6.53, 12 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-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]pentanamide is sourced from PubChem (CID 23645223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).