[3-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate

C29H32N2O5S — CID 118657052

IUPAC[3-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCCN(CC)c1ccc(-c2ccc3cccc(OCC(O)COS(=O)(=O)c4ccc(C)cc4)c3n2)cc1
InChIInChI=1S/C29H32N2O5S/c1-4-31(5-2)24-14-11-22(12-15-24)27-18-13-23-7-6-8-28(29(23)30-27)35-19-25(32)20-36-37(33,34)26-16-9-21(3)10-17-26/h6-18,25,32H,4-5,19-20H2,1-3H3
InChIKeyXZCYLBGSGATVIM-UHFFFAOYSA-N
MW520.65 g/mol
LogP5.20
Rot. Bonds11

About [3-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate

[3-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 118657052) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is [3-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
PubChem CID118657052
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Name[3-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCCN(CC)c1ccc(-c2ccc3cccc(OCC(O)COS(=O)(=O)c4ccc(C)cc4)c3n2)cc1
InChIInChI=1S/C29H32N2O5S/c1-4-31(5-2)24-14-11-22(12-15-24)27-18-13-23-7-6-8-28(29(23)30-27)35-19-25(32)20-36-37(33,34)26-16-9-21(3)10-17-26/h6-18,25,32H,4-5,19-20H2,1-3H3
InChIKeyXZCYLBGSGATVIM-UHFFFAOYSA-N
XLogP5.20
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 100930715
[2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate
CID 21274750
[(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 122417198
[2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate
CID 118657096
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-quinolin-2-ylanilino]ethyl 4-methylbenzenesulfonate
CID 58362448
1-[2-[4-(diethylamino)phenyl]quinolin-4-yl]oxy-3-fluoropropan-2-ol
CID 56971548
[(2S)-3-(2,3-dihydroxyphenoxy)-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
CID 10744233
[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 71817344
[2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate
CID 87729422
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate (CID 118657052) is [3-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate is CCN(CC)c1ccc(-c2ccc3cccc(OCC(O)COS(=O)(=O)c4ccc(C)cc4)c3n2)cc1.
What is the InChIKey of [3-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate?
The InChIKey is XZCYLBGSGATVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-4-31(5-2)24-14-11-22(12-15-24)27-18-13-23-7-6-8-28(29(23)30-27)35-19-25(32)20-36-37(33,34)26-16-9-21(3)10-17-26/h6-18,25,32H,4-5,19-20H2,1-3H3.
What are the key properties of [3-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate?
[3-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 520.65 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(diethylamino)phenyl]quinolin-8-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 118657052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).