[2-(cyclohexylmethyl)-3-ethoxy-3-oxopropyl]-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium

C22H29NO3PS+ — CID 67764657

IUPAC[2-(cyclohexylmethyl)-3-ethoxy-3-oxopropyl]-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium
SMILESCCOC(=O)C(CC1CCCCC1)C[P+](=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C22H29NO3PS/c1-2-26-22(24)19(14-17-8-4-3-5-9-17)15-27(25)16-28-21-13-12-18-10-6-7-11-20(18)23-21/h6-7,10-13,17,19H,2-5,8-9,14-16H2,1H3/q+1
InChIKeyCGSUQRMHOAAWMK-UHFFFAOYSA-N
MW418.52 g/mol
LogP6.26
Rot. Bonds9

About [2-(cyclohexylmethyl)-3-ethoxy-3-oxopropyl]-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium

[2-(cyclohexylmethyl)-3-ethoxy-3-oxopropyl]-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium (PubChem CID 67764657) has the molecular formula C22H29NO3PS+ and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-(cyclohexylmethyl)-3-ethoxy-3-oxopropyl]-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium.

Molecular Properties

Compound Name[2-(cyclohexylmethyl)-3-ethoxy-3-oxopropyl]-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium
PubChem CID67764657
Molecular FormulaC22H29NO3PS+
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-(cyclohexylmethyl)-3-ethoxy-3-oxopropyl]-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium
SMILESCCOC(=O)C(CC1CCCCC1)C[P+](=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C22H29NO3PS/c1-2-26-22(24)19(14-17-8-4-3-5-9-17)15-27(25)16-28-21-13-12-18-10-6-7-11-20(18)23-21/h6-7,10-13,17,19H,2-5,8-9,14-16H2,1H3/q+1
InChIKeyCGSUQRMHOAAWMK-UHFFFAOYSA-N
XLogP6.26
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 56.26
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

(6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium
CID 57161559
ethyl 2-quinolin-2-ylsulfanylpropanoate
CID 46302535
ethyl 2-(cyclohexylmethyl)-3-[2-[hydroxy(diphenyl)silyl]phenyl]propanoate
CID 10743080
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
(2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium
CID 140971613
2-cyclopentyl-1-quinolin-2-ylethanamine
CID 63222470
ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7755166
2-quinolin-2-ylsulfanylacetamide
CID 2056006
ethyl 3-cyclopentyl-2-(4-ethylsulfanylphenyl)propanoate
CID 141028337
3-cyclohexyl-2-hydroxy-2-(phosphorosomethyl)-4-quinolin-2-ylsulfanylbutanoic acid
CID 154223109
(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 59364557
3-quinolin-2-ylsulfanylpropanoic acid
CID 661670

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethyl)-3-ethoxy-3-oxopropyl]-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium?
The IUPAC name of [2-(cyclohexylmethyl)-3-ethoxy-3-oxopropyl]-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium (CID 67764657) is [2-(cyclohexylmethyl)-3-ethoxy-3-oxopropyl]-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium.
What is the SMILES notation for [2-(cyclohexylmethyl)-3-ethoxy-3-oxopropyl]-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium?
The canonical SMILES for [2-(cyclohexylmethyl)-3-ethoxy-3-oxopropyl]-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium is CCOC(=O)C(CC1CCCCC1)C[P+](=O)CSc1ccc2ccccc2n1.
What is the InChIKey of [2-(cyclohexylmethyl)-3-ethoxy-3-oxopropyl]-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium?
The InChIKey is CGSUQRMHOAAWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3PS/c1-2-26-22(24)19(14-17-8-4-3-5-9-17)15-27(25)16-28-21-13-12-18-10-6-7-11-20(18)23-21/h6-7,10-13,17,19H,2-5,8-9,14-16H2,1H3/q+1.
What are the key properties of [2-(cyclohexylmethyl)-3-ethoxy-3-oxopropyl]-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium?
[2-(cyclohexylmethyl)-3-ethoxy-3-oxopropyl]-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium has a molecular weight of 418.52 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethyl)-3-ethoxy-3-oxopropyl]-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium is sourced from PubChem (CID 67764657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).