(3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium

C17H21NO4PS+ — CID 159200601

IUPAC(3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium
SMILESCC(C)CC(C(=O)O)C(O)(CSc1ccc2ccccc2n1)[PH+]=O
InChIInChI=1S/C17H20NO4PS/c1-11(2)9-13(16(19)20)17(21,23-22)10-24-15-8-7-12-5-3-4-6-14(12)18-15/h3-8,11,13,21H,9-10H2,1-2H3,(H,19,20)/p+1
InChIKeyKPFUIZWQOSSRQX-UHFFFAOYSA-O
MW366.40 g/mol
LogP3.79
Rot. Bonds8

About (3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium

(3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium (PubChem CID 159200601) has the molecular formula C17H21NO4PS+ and a molecular weight of 366.40 g/mol. Its IUPAC name is (3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium.

Molecular Properties

Compound Name(3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium
PubChem CID159200601
Molecular FormulaC17H21NO4PS+
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Name(3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium
SMILESCC(C)CC(C(=O)O)C(O)(CSc1ccc2ccccc2n1)[PH+]=O
InChIInChI=1S/C17H20NO4PS/c1-11(2)9-13(16(19)20)17(21,23-22)10-24-15-8-7-12-5-3-4-6-14(12)18-15/h3-8,11,13,21H,9-10H2,1-2H3,(H,19,20)/p+1
InChIKeyKPFUIZWQOSSRQX-UHFFFAOYSA-O
XLogP3.79
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-quinolin-2-ylsulfanylpropanoic acid
CID 950909
(2S)-N-[(2R)-2-phenylpropyl]-2-quinolin-2-ylsulfanylpropanamide
CID 7754781
[2-hydroxy-4-methyl-2-(quinolin-2-ylsulfanylmethoxycarbonyl)pentyl]-oxophosphanium
CID 173236069
[1-[1-[(4-carboxybenzoyl)amino]quinolin-1-ium-2-yl]sulfanyl-3-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-hydroxy-5-methylhexan-2-yl]-oxophosphanium
CID 123743646
3-quinolin-2-ylsulfanylpropanoic acid
CID 661670
2-[hydroxy(quinolin-2-ylsulfanyl)methyl]-4-methyl-6-phosphorosohexanoic acid
CID 57011385
ethyl 2-quinolin-2-ylsulfanylpropanoate
CID 46302535
N-[(2R)-butan-2-yl]-2-quinolin-2-ylsulfanylacetamide
CID 7754818
N-propyl-2-quinolin-2-ylsulfanylpropanamide
CID 51233888
2-quinolin-2-ylsulfanylacetamide
CID 2056006
(2S)-2-[[2-(1-hydroxy-1-phosphoroso-2-quinolin-2-ylsulfanylethyl)-4-methylpentanoyl]amino]-3-[1-[(4-methoxycarbonylbenzoyl)amino]indol-3-yl]propanoic acid
CID 54539515
N-tert-butyl-2-quinolin-2-ylsulfanylpropanamide
CID 17416780

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium?
The IUPAC name of (3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium (CID 159200601) is (3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium.
What is the SMILES notation for (3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium?
The canonical SMILES for (3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium is CC(C)CC(C(=O)O)C(O)(CSc1ccc2ccccc2n1)[PH+]=O.
What is the InChIKey of (3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium?
The InChIKey is KPFUIZWQOSSRQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20NO4PS/c1-11(2)9-13(16(19)20)17(21,23-22)10-24-15-8-7-12-5-3-4-6-14(12)18-15/h3-8,11,13,21H,9-10H2,1-2H3,(H,19,20)/p+1.
What are the key properties of (3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium?
(3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium has a molecular weight of 366.40 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium is sourced from PubChem (CID 159200601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).