(2S)-2-[(5-bromo-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol;(2S)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol

C55H99BrN2O8S — CID 165055912

IUPAC(2S)-2-[(5-bromo-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol;(2S)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1cncc(Br)c1.CCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C28H51NO5S.C27H48BrNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33-25-27(23-30)34-24-26-20-28(22-29-21-26)35(2,31)32;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-24-27(22-30)32-23-25-19-26(28)21-29-20-25/h20-22,27,30H,3-19,23-25H2,1-2H3;19-21,27,30H,2-18,22-24H2,1H3/t2*27-/m00/s1
InChIKeyQKKLIXSPTDIINQ-UONUEFEKSA-N
MW1028.37 g/mol
LogP14.64
Rot. Bonds47

About (2S)-2-[(5-bromo-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol;(2S)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol

(2S)-2-[(5-bromo-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol;(2S)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol (PubChem CID 165055912) has the molecular formula C55H99BrN2O8S and a molecular weight of 1028.37 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol;(2S)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol;(2S)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol
PubChem CID165055912
Molecular FormulaC55H99BrN2O8S
Molecular Weight1028.37 g/mol
Exact Mass1026.63
IUPAC Name(2S)-2-[(5-bromo-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol;(2S)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1cncc(Br)c1.CCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C28H51NO5S.C27H48BrNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33-25-27(23-30)34-24-26-20-28(22-29-21-26)35(2,31)32;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-24-27(22-30)32-23-25-19-26(28)21-29-20-25/h20-22,27,30H,3-19,23-25H2,1-2H3;19-21,27,30H,2-18,22-24H2,1H3/t2*27-/m00/s1
InChIKeyQKKLIXSPTDIINQ-UONUEFEKSA-N
XLogP14.64
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds47
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.37
LogP ≤ 514.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[(5-bromo-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol;(2S)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol with MolForge

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Related Compounds

[2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 175428231
methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol
CID 71325331
[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropoxy]phosphoryl]oxybutan-2-yl] cyanate
CID 167057290
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
(2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol
CID 162685942
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol
CID 10671023
(2S)-2-(2-methylpropoxy)-3-octadecoxypropan-1-ol
CID 163881476
4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile
CID 170082022

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol;(2S)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol?
The IUPAC name of (2S)-2-[(5-bromo-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol;(2S)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol (CID 165055912) is (2S)-2-[(5-bromo-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol;(2S)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol.
What is the SMILES notation for (2S)-2-[(5-bromo-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol;(2S)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol?
The canonical SMILES for (2S)-2-[(5-bromo-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol;(2S)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol is CCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1cncc(Br)c1.CCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1cncc(S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-[(5-bromo-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol;(2S)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol?
The InChIKey is QKKLIXSPTDIINQ-UONUEFEKSA-N. The full InChI is InChI=1S/C28H51NO5S.C27H48BrNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33-25-27(23-30)34-24-26-20-28(22-29-21-26)35(2,31)32;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-24-27(22-30)32-23-25-19-26(28)21-29-20-25/h20-22,27,30H,3-19,23-25H2,1-2H3;19-21,27,30H,2-18,22-24H2,1H3/t2*27-/m00/s1.
What are the key properties of (2S)-2-[(5-bromo-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol;(2S)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol?
(2S)-2-[(5-bromo-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol;(2S)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol has a molecular weight of 1028.37 g/mol, XLogP of 14.64, 47 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol;(2S)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropan-1-ol is sourced from PubChem (CID 165055912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).