(6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium

C19H25NO3PS+ — CID 57161559

IUPAC(6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium
SMILESCCOC(=O)CCC(C)CC[P+](=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C19H25NO3PS/c1-3-23-19(21)11-8-15(2)12-13-24(22)14-25-18-10-9-16-6-4-5-7-17(16)20-18/h4-7,9-10,15H,3,8,11-14H2,1-2H3/q+1
InChIKeyVAPDYZJZLBGBDK-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.48
Rot. Bonds10

About (6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium

(6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium (PubChem CID 57161559) has the molecular formula C19H25NO3PS+ and a molecular weight of 378.45 g/mol. Its IUPAC name is (6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium.

Molecular Properties

Compound Name(6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium
PubChem CID57161559
Molecular FormulaC19H25NO3PS+
Molecular Weight378.45 g/mol
Exact Mass378.13
IUPAC Name(6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium
SMILESCCOC(=O)CCC(C)CC[P+](=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C19H25NO3PS/c1-3-23-19(21)11-8-15(2)12-13-24(22)14-25-18-10-9-16-6-4-5-7-17(16)20-18/h4-7,9-10,15H,3,8,11-14H2,1-2H3/q+1
InChIKeyVAPDYZJZLBGBDK-UHFFFAOYSA-N
XLogP5.48
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-quinolin-2-ylsulfanylpropanoate
CID 46302535
[2-(cyclohexylmethyl)-3-ethoxy-3-oxopropyl]-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium
CID 67764657
ethyl 4-methyl-6-phenylheptanoate
CID 158915322
ethyl 3-amino-3-quinolin-2-ylpropanoate
CID 64955956
(2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium
CID 140971613
(5-carboxy-5-hydroxy-3-methylpentyl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium
CID 57316343
3-quinolin-2-ylsulfanylpropanoic acid
CID 661670
ethyl 3-hydroxy-3-quinolin-2-ylpropanoate
CID 59168927
2-quinolin-2-ylsulfanylacetamide
CID 2056006
N-[(2R)-butan-2-yl]-2-quinolin-2-ylsulfanylacetamide
CID 7754818
diethyl 2-methyl-5-(3-quinolin-2-ylsulfanylpropanoylamino)furan-3,4-dicarboxylate
CID 39765919
ethyl butanoate;quinoline
CID 174829531

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium?
The IUPAC name of (6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium (CID 57161559) is (6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium.
What is the SMILES notation for (6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium?
The canonical SMILES for (6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium is CCOC(=O)CCC(C)CC[P+](=O)CSc1ccc2ccccc2n1.
What is the InChIKey of (6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium?
The InChIKey is VAPDYZJZLBGBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3PS/c1-3-23-19(21)11-8-15(2)12-13-24(22)14-25-18-10-9-16-6-4-5-7-17(16)20-18/h4-7,9-10,15H,3,8,11-14H2,1-2H3/q+1.
What are the key properties of (6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium?
(6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium has a molecular weight of 378.45 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium is sourced from PubChem (CID 57161559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).