2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate

C24H38N2O6S2 — CID 176801859

IUPAC2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate
SMILESCN(C)CCCN(C)C(=O)OCCSSCCOC(=O)Cc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C24H38N2O6S2/c1-25(2)12-6-13-26(3)24(28)31-16-18-34-33-17-15-29-22(27)19-20-8-10-21(11-9-20)32-23-7-4-5-14-30-23/h8-11,23H,4-7,12-19H2,1-3H3
InChIKeyOHGZHGSHIQCJSV-UHFFFAOYSA-N
MW514.71 g/mol
LogP4.08
Rot. Bonds15

About 2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate

2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate (PubChem CID 176801859) has the molecular formula C24H38N2O6S2 and a molecular weight of 514.71 g/mol. Its IUPAC name is 2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate.

Molecular Properties

Compound Name2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate
PubChem CID176801859
Molecular FormulaC24H38N2O6S2
Molecular Weight514.71 g/mol
Exact Mass514.22
IUPAC Name2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate
SMILESCN(C)CCCN(C)C(=O)OCCSSCCOC(=O)Cc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C24H38N2O6S2/c1-25(2)12-6-13-26(3)24(28)31-16-18-34-33-17-15-29-22(27)19-20-8-10-21(11-9-20)32-23-7-4-5-14-30-23/h8-11,23H,4-7,12-19H2,1-3H3
InChIKeyOHGZHGSHIQCJSV-UHFFFAOYSA-N
XLogP4.08
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.71
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dimethylamino)butanoate
CID 176801875
2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 3-(dimethylamino)-2-methylpropanoate
CID 176801850
2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-bromobutanoate
CID 176801825
2-[2-[2-[4-(oxan-2-yloxy)phenyl]acetyl]oxyethyldisulfanyl]ethyl 4-(dipropylamino)butanoate
CID 176801874
methyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid
CID 141293840
2-[2-(dimethylamino)ethoxy]-5-(oxan-2-yloxy)benzaldehyde
CID 87737132
4-(oxan-2-yloxy)benzoic acid
CID 11183645
[4-(oxan-2-yloxy)phenyl]methyl prop-2-enoate
CID 19421220
6-[4-(oxan-2-yloxy)phenoxy]hexan-1-ol
CID 70836225
[4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate
CID 176801822
[4-(oxan-2-yloxy)phenyl]methanethiol
CID 11264585
2-[2-[2-(dimethylamino)acetyl]oxyethyldisulfanyl]ethyl 2-(4-hydroxyphenyl)acetate
CID 176801854

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate?
The IUPAC name of 2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate (CID 176801859) is 2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate.
What is the SMILES notation for 2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate?
The canonical SMILES for 2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate is CN(C)CCCN(C)C(=O)OCCSSCCOC(=O)Cc1ccc(OC2CCCCO2)cc1.
What is the InChIKey of 2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate?
The InChIKey is OHGZHGSHIQCJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O6S2/c1-25(2)12-6-13-26(3)24(28)31-16-18-34-33-17-15-29-22(27)19-20-8-10-21(11-9-20)32-23-7-4-5-14-30-23/h8-11,23H,4-7,12-19H2,1-3H3.
What are the key properties of 2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate?
2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate has a molecular weight of 514.71 g/mol, XLogP of 4.08, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(dimethylamino)propyl-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-(oxan-2-yloxy)phenyl]acetate is sourced from PubChem (CID 176801859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).