[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]-dimethylazanium

C39H49N4O5+ — CID 24811779

IUPAC[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]-dimethylazanium
SMILESC[N+](C)(CCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cnc(C(O)(c2ccccc2)c2ccccc2)o1
InChIInChI=1S/C39H48N4O5/c1-43(2,28-31-26-41-38(48-31)39(47,29-16-10-8-11-17-29)30-18-12-9-13-19-30)25-15-7-5-3-4-6-14-24-40-27-35(45)32-20-22-34(44)37-33(32)21-23-36(46)42-37/h8-13,16-23,26,35,40,45,47H,3-7,14-15,24-25,27-28H2,1-2H3,(H-,42,44,46)/p+1/t35-/m0/s1
InChIKeySBEFSHHMZPTSTD-DHUJRADRSA-O
MW653.84 g/mol
LogP6.14
Rot. Bonds18

About [2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]-dimethylazanium

[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]-dimethylazanium (PubChem CID 24811779) has the molecular formula C39H49N4O5+ and a molecular weight of 653.84 g/mol. Its IUPAC name is [2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]-dimethylazanium.

Molecular Properties

Compound Name[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]-dimethylazanium
PubChem CID24811779
Molecular FormulaC39H49N4O5+
Molecular Weight653.84 g/mol
Exact Mass653.37
IUPAC Name[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]-dimethylazanium
SMILESC[N+](C)(CCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cnc(C(O)(c2ccccc2)c2ccccc2)o1
InChIInChI=1S/C39H48N4O5/c1-43(2,28-31-26-41-38(48-31)39(47,29-16-10-8-11-17-29)30-18-12-9-13-19-30)25-15-7-5-3-4-6-14-24-40-27-35(45)32-20-22-34(44)37-33(32)21-23-36(46)42-37/h8-13,16-23,26,35,40,45,47H,3-7,14-15,24-25,27-28H2,1-2H3,(H-,42,44,46)/p+1/t35-/m0/s1
InChIKeySBEFSHHMZPTSTD-DHUJRADRSA-O
XLogP6.14
TPSA131.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.84
LogP ≤ 56.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-5-[1-hydroxy-2-[8-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]ethyl]-1H-quinolin-2-one
CID 143623962
8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[3-[[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-methylamino]propoxy]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
CID 25016011
5-[2-[8-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]octylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 24811776
bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate
CID 143623970
5-[2-(decylamino)-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 91244472
5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one;formic acid
CID 68558096
2-hydroxy-2-[3-[6-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-2-phenylacetic acid
CID 175043855
5-[(1R)-2-[2-[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 44815228
5-[1-[tert-butyl(dimethyl)silyl]oxy-2-[9-[[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]ethyl]-8-hydroxy-1H-quinolin-2-one
CID 66908747
8-hydroxy-5-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131
8-hydroxy-5-[1-hydroxy-2-(propylamino)ethyl]-1H-quinolin-2-one
CID 100988088
N-ethyl-N-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 135217908

Frequently Asked Questions

What is the IUPAC name of [2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]-dimethylazanium?
The IUPAC name of [2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]-dimethylazanium (CID 24811779) is [2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]-dimethylazanium.
What is the SMILES notation for [2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]-dimethylazanium?
The canonical SMILES for [2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]-dimethylazanium is C[N+](C)(CCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cnc(C(O)(c2ccccc2)c2ccccc2)o1.
What is the InChIKey of [2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]-dimethylazanium?
The InChIKey is SBEFSHHMZPTSTD-DHUJRADRSA-O. The full InChI is InChI=1S/C39H48N4O5/c1-43(2,28-31-26-41-38(48-31)39(47,29-16-10-8-11-17-29)30-18-12-9-13-19-30)25-15-7-5-3-4-6-14-24-40-27-35(45)32-20-22-34(44)37-33(32)21-23-36(46)42-37/h8-13,16-23,26,35,40,45,47H,3-7,14-15,24-25,27-28H2,1-2H3,(H-,42,44,46)/p+1/t35-/m0/s1.
What are the key properties of [2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]-dimethylazanium?
[2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]-dimethylazanium has a molecular weight of 653.84 g/mol, XLogP of 6.14, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[hydroxy(diphenyl)methyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]-dimethylazanium is sourced from PubChem (CID 24811779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).