[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

C37H53N4O5S+ — CID 24811889

IUPAC[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
SMILESC[N+](C)(CCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C37H52N4O5S/c1-41(2,26-29-24-39-35(46-29)37(45,27-16-10-8-11-17-27)28-18-12-9-13-19-28)23-15-7-5-3-4-6-14-22-38-25-32(43)30-20-21-31(42)33-34(30)47-36(44)40-33/h8,10-11,16-17,20-21,24,28,32,38,43,45H,3-7,9,12-15,18-19,22-23,25-26H2,1-2H3,(H-,40,42,44)/p+1/t32-,37-/m0/s1
InChIKeyVQEIAJOPVVTOKI-OCZFFWILSA-O
MW665.92 g/mol
LogP6.73
Rot. Bonds18

About [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

[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 (PubChem CID 24811889) has the molecular formula C37H53N4O5S+ and a molecular weight of 665.92 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID24811889
Molecular FormulaC37H53N4O5S+
Molecular Weight665.92 g/mol
Exact Mass665.37
IUPAC Name[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
SMILESC[N+](C)(CCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C37H52N4O5S/c1-41(2,26-29-24-39-35(46-29)37(45,27-16-10-8-11-17-27)28-18-12-9-13-19-28)23-15-7-5-3-4-6-14-22-38-25-32(43)30-20-21-31(42)33-34(30)47-36(44)40-33/h8,10-11,16-17,20-21,24,28,32,38,43,45H,3-7,9,12-15,18-19,22-23,25-26H2,1-2H3,(H-,40,42,44)/p+1/t32-,37-/m0/s1
InChIKeyVQEIAJOPVVTOKI-OCZFFWILSA-O
XLogP6.73
TPSA131.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.92
LogP ≤ 56.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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 (CID 24811889) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[N+](C)(CCCCCCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.
What is the InChIKey of [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?
The InChIKey is VQEIAJOPVVTOKI-OCZFFWILSA-O. The full InChI is InChI=1S/C37H52N4O5S/c1-41(2,26-29-24-39-35(46-29)37(45,27-16-10-8-11-17-27)28-18-12-9-13-19-28)23-15-7-5-3-4-6-14-22-38-25-32(43)30-20-21-31(42)33-34(30)47-36(44)40-33/h8,10-11,16-17,20-21,24,28,32,38,43,45H,3-7,9,12-15,18-19,22-23,25-26H2,1-2H3,(H-,40,42,44)/p+1/t32-,37-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 665.92 g/mol, XLogP of 6.73, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 24811889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).