2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate

C23H43NO8S5 — CID 10121875

IUPAC2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+](C)(C)CC(COC(=O)CCCCC1CCSS1)OC(=O)CCCCC1CCSS1
InChIInChI=1S/C22H40NO4S4.CH4O4S/c1-23(2,3)16-18(27-22(25)11-7-5-9-20-13-15-29-31-20)17-26-21(24)10-6-4-8-19-12-14-28-30-19;1-5-6(2,3)4/h18-20H,4-17H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyHDLDUNYRAWRAIC-UHFFFAOYSA-M
MW621.93 g/mol
LogP4.67
Rot. Bonds16

About 2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate

2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate (PubChem CID 10121875) has the molecular formula C23H43NO8S5 and a molecular weight of 621.93 g/mol. Its IUPAC name is 2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate.

Molecular Properties

Compound Name2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate
PubChem CID10121875
Molecular FormulaC23H43NO8S5
Molecular Weight621.93 g/mol
Exact Mass621.16
IUPAC Name2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+](C)(C)CC(COC(=O)CCCCC1CCSS1)OC(=O)CCCCC1CCSS1
InChIInChI=1S/C22H40NO4S4.CH4O4S/c1-23(2,3)16-18(27-22(25)11-7-5-9-20-13-15-29-31-20)17-26-21(24)10-6-4-8-19-12-14-28-30-19;1-5-6(2,3)4/h18-20H,4-17H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyHDLDUNYRAWRAIC-UHFFFAOYSA-M
XLogP4.67
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.93
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 101274225
2,3-bis[[10-[(3S)-3,7-dimethyloct-6-enoxy]-10-oxodecanoyl]oxy]propyl-trimethylazanium;methyl sulfate
CID 172627016
2,3-di(hexadecanoyloxy)propyl-trimethylazanium
CID 10232615
1-hydroxyoctan-2-yl 5-(dithiolan-3-yl)pentanoate
CID 171758255
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
2-(dimethylamino)ethyl 5-(dithiolan-3-yl)pentanoate
CID 73195479
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methanesulfonic acid
CID 123134314
4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium
CID 161079800
2-acetyloxyethyl 4-(dithiolan-3-yl)butanoate;ethane
CID 178087575
3-[6-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-6-oxohexanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 121454225
1-carbamoyloxyethyl 5-[(3R)-dithiolan-3-yl]pentanoate;1-(carbonochloridoylcarbamoyloxy)ethyl 5-[(3R)-dithiolan-3-yl]pentanoate
CID 160981270
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate?
The IUPAC name of 2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate (CID 10121875) is 2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate.
What is the SMILES notation for 2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate?
The canonical SMILES for 2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate is COS(=O)(=O)[O-].C[N+](C)(C)CC(COC(=O)CCCCC1CCSS1)OC(=O)CCCCC1CCSS1.
What is the InChIKey of 2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate?
The InChIKey is HDLDUNYRAWRAIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H40NO4S4.CH4O4S/c1-23(2,3)16-18(27-22(25)11-7-5-9-20-13-15-29-31-20)17-26-21(24)10-6-4-8-19-12-14-28-30-19;1-5-6(2,3)4/h18-20H,4-17H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate?
2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate has a molecular weight of 621.93 g/mol, XLogP of 4.67, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[5-(dithiolan-3-yl)pentanoyloxy]propyl-trimethylazanium;methyl sulfate is sourced from PubChem (CID 10121875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).