5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide

C17H27N2OS2+ — CID 88945486

IUPAC5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide
SMILESCc1cc[n+](CCCNC(=O)CCCCC2CCSS2)cc1
InChIInChI=1S/C17H26N2OS2/c1-15-7-12-19(13-8-15)11-4-10-18-17(20)6-3-2-5-16-9-14-21-22-16/h7-8,12-13,16H,2-6,9-11,14H2,1H3/p+1
InChIKeyQUWWXBRNGJWCNY-UHFFFAOYSA-O
MW339.55 g/mol
LogP3.50
Rot. Bonds9

About 5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide

5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide (PubChem CID 88945486) has the molecular formula C17H27N2OS2+ and a molecular weight of 339.55 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide
PubChem CID88945486
Molecular FormulaC17H27N2OS2+
Molecular Weight339.55 g/mol
Exact Mass339.16
IUPAC Name5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide
SMILESCc1cc[n+](CCCNC(=O)CCCCC2CCSS2)cc1
InChIInChI=1S/C17H26N2OS2/c1-15-7-12-19(13-8-15)11-4-10-18-17(20)6-3-2-5-16-9-14-21-22-16/h7-8,12-13,16H,2-6,9-11,14H2,1H3/p+1
InChIKeyQUWWXBRNGJWCNY-UHFFFAOYSA-O
XLogP3.50
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.55
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid
CID 91864609
9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide
CID 118143890
2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid
CID 154463574
(E)-4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethylamino]-2-methyl-4-oxobut-2-enoic acid
CID 44609293
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241
5-[(3R)-dithiolan-3-yl]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 99737286
N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 123764895
N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide
CID 55959922
N-[2-[5-(dithiolan-3-yl)pentanoylamino]ethyl]-3,4,5-trihydroxybenzamide
CID 123566723
dimethoxymethane;5-(dithiolan-3-yl)-N-(3-sulfanylpropyl)pentanamide;ethane;methoxymethane
CID 142801156

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide (CID 88945486) is 5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide is Cc1cc[n+](CCCNC(=O)CCCCC2CCSS2)cc1.
What is the InChIKey of 5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide?
The InChIKey is QUWWXBRNGJWCNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2OS2/c1-15-7-12-19(13-8-15)11-4-10-18-17(20)6-3-2-5-16-9-14-21-22-16/h7-8,12-13,16H,2-6,9-11,14H2,1H3/p+1.
What are the key properties of 5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide?
5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide has a molecular weight of 339.55 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-N-[3-(4-methylpyridin-1-ium-1-yl)propyl]pentanamide is sourced from PubChem (CID 88945486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).