dimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate

C24H33NO5S — CID 27140

IUPACdimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate
SMILESC[NH+](C)CCSCC(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O
InChIInChI=1S/C22H31NOS.C2H2O4/c1-23(2)12-14-25-17-18(16-21-10-6-13-24-21)15-20-9-5-8-19-7-3-4-11-22(19)20;3-1(4)2(5)6/h3-5,7-9,11,18,21H,6,10,12-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAGZTZOLSVDCJJB-UHFFFAOYSA-N
MW447.60 g/mol
LogP1.27
Rot. Bonds9

About dimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate

dimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate (PubChem CID 27140) has the molecular formula C24H33NO5S and a molecular weight of 447.60 g/mol. Its IUPAC name is dimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Namedimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate
PubChem CID27140
Molecular FormulaC24H33NO5S
Molecular Weight447.60 g/mol
Exact Mass447.21
IUPAC Namedimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate
SMILESC[NH+](C)CCSCC(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O
InChIInChI=1S/C22H31NOS.C2H2O4/c1-23(2)12-14-25-17-18(16-21-10-6-13-24-21)15-20-9-5-8-19-7-3-4-11-22(19)20;3-1(4)2(5)6/h3-5,7-9,11,18,21H,6,10,12-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAGZTZOLSVDCJJB-UHFFFAOYSA-N
XLogP1.27
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate?
The IUPAC name of dimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate (CID 27140) is dimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for dimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for dimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate is C[NH+](C)CCSCC(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O.
What is the InChIKey of dimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate?
The InChIKey is AGZTZOLSVDCJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NOS.C2H2O4/c1-23(2)12-14-25-17-18(16-21-10-6-13-24-21)15-20-9-5-8-19-7-3-4-11-22(19)20;3-1(4)2(5)6/h3-5,7-9,11,18,21H,6,10,12-17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of dimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate?
dimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate has a molecular weight of 447.60 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 27140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).