5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium

C12H24NO2S2+ — CID 166056741

IUPAC5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
SMILESC[N+](C)(C)COC(=O)CCCCC1CCSS1
InChIInChI=1S/C12H24NO2S2/c1-13(2,3)10-15-12(14)7-5-4-6-11-8-9-16-17-11/h11H,4-10H2,1-3H3/q+1
InChIKeyCQPYTFYWKOMBSF-UHFFFAOYSA-N
MW278.46 g/mol
LogP2.91
Rot. Bonds7

About 5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium

5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium (PubChem CID 166056741) has the molecular formula C12H24NO2S2+ and a molecular weight of 278.46 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium.

Molecular Properties

Compound Name5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
PubChem CID166056741
Molecular FormulaC12H24NO2S2+
Molecular Weight278.46 g/mol
Exact Mass278.12
IUPAC Name5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium
SMILESC[N+](C)(C)COC(=O)CCCCC1CCSS1
InChIInChI=1S/C12H24NO2S2/c1-13(2,3)10-15-12(14)7-5-4-6-11-8-9-16-17-11/h11H,4-10H2,1-3H3/q+1
InChIKeyCQPYTFYWKOMBSF-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
2-hydroxypropyl 5-(dithiolan-3-yl)pentanoate
CID 168800404
3-nonyldithiolane;propyl hexanoate
CID 174853685
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 5-(dithiolan-3-yl)pentanoate
CID 102517907
4-O-tert-butyl 1-O-[2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl] butanedioate
CID 170157540
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 5-(dithiolan-3-yl)pentanoate
CID 101089258
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575
2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate
CID 10121875
benzenesulfonate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium
CID 158465655
2,2-bis[4-(dithiolan-3-yl)butanoyloxymethyl]butyl 4-(dithiolan-3-yl)butanoate
CID 101202834
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl 5-(dithiolan-3-yl)pentanoate
CID 58537684

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium?
The IUPAC name of 5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium (CID 166056741) is 5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium.
What is the SMILES notation for 5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium?
The canonical SMILES for 5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium is C[N+](C)(C)COC(=O)CCCCC1CCSS1.
What is the InChIKey of 5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium?
The InChIKey is CQPYTFYWKOMBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO2S2/c1-13(2,3)10-15-12(14)7-5-4-6-11-8-9-16-17-11/h11H,4-10H2,1-3H3/q+1.
What are the key properties of 5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium?
5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium has a molecular weight of 278.46 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)pentanoyloxymethyl-trimethylazanium is sourced from PubChem (CID 166056741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).