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

C23H31NO5S — CID 27142

IUPACdimethyl-[2-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate
SMILESC[NH+](C)CCSCC(CC1CCCO1)c1cccc2ccccc12.O=C([O-])C(=O)O
InChIInChI=1S/C21H29NOS.C2H2O4/c1-22(2)12-14-24-16-18(15-19-9-6-13-23-19)21-11-5-8-17-7-3-4-10-20(17)21;3-1(4)2(5)6/h3-5,7-8,10-11,18-19H,6,9,12-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyACNFWMRLRDDRFY-UHFFFAOYSA-N
MW433.57 g/mol
LogP1.19
Rot. Bonds8

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

dimethyl-[2-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate (PubChem CID 27142) has the molecular formula C23H31NO5S and a molecular weight of 433.57 g/mol. Its IUPAC name is dimethyl-[2-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Namedimethyl-[2-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate
PubChem CID27142
Molecular FormulaC23H31NO5S
Molecular Weight433.57 g/mol
Exact Mass433.19
IUPAC Namedimethyl-[2-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate
SMILESC[NH+](C)CCSCC(CC1CCCO1)c1cccc2ccccc12.O=C([O-])C(=O)O
InChIInChI=1S/C21H29NOS.C2H2O4/c1-22(2)12-14-24-16-18(15-19-9-6-13-23-19)21-11-5-8-17-7-3-4-10-20(17)21;3-1(4)2(5)6/h3-5,7-8,10-11,18-19H,6,9,12-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyACNFWMRLRDDRFY-UHFFFAOYSA-N
XLogP1.19
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 51.19
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-yl-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate?
The IUPAC name of dimethyl-[2-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate (CID 27142) is dimethyl-[2-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for dimethyl-[2-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for dimethyl-[2-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate is C[NH+](C)CCSCC(CC1CCCO1)c1cccc2ccccc12.O=C([O-])C(=O)O.
What is the InChIKey of dimethyl-[2-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate?
The InChIKey is ACNFWMRLRDDRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NOS.C2H2O4/c1-22(2)12-14-24-16-18(15-19-9-6-13-23-19)21-11-5-8-17-7-3-4-10-20(17)21;3-1(4)2(5)6/h3-5,7-8,10-11,18-19H,6,9,12-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of dimethyl-[2-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate?
dimethyl-[2-[2-naphthalen-1-yl-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate has a molecular weight of 433.57 g/mol, XLogP of 1.19, 8 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-yl-3-(oxolan-2-yl)propyl]sulfanylethyl]azanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 27142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).