methyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium

C48H100NO6+ — CID 11400196

IUPACmethyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCOC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C48H100NO6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-39-49(3,41-37-34-38-42-55-44-46(52)48(54)47(53)45(51)43-50)40-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h45-48,50-54H,4-44H2,1-3H3/q+1/t45-,46+,47+,48-/m1/s1
InChIKeyAONOFDIYKUQIOD-ULAMMPMNSA-N
MW787.33 g/mol
LogP11.58
Rot. Bonds46

About methyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium

methyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium (PubChem CID 11400196) has the molecular formula C48H100NO6+ and a molecular weight of 787.33 g/mol. Its IUPAC name is methyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium.

Molecular Properties

Compound Namemethyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium
PubChem CID11400196
Molecular FormulaC48H100NO6+
Molecular Weight787.33 g/mol
Exact Mass786.75
IUPAC Namemethyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCOC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C48H100NO6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-39-49(3,41-37-34-38-42-55-44-46(52)48(54)47(53)45(51)43-50)40-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h45-48,50-54H,4-44H2,1-3H3/q+1/t45-,46+,47+,48-/m1/s1
InChIKeyAONOFDIYKUQIOD-ULAMMPMNSA-N
XLogP11.58
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.33
LogP ≤ 511.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium with MolForge

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Related Compounds

6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol
CID 550069
ethyl-hexadecyl-(2-hydroxy-3-tridecoxypropyl)-methylazanium chloride
CID 139898647
dimethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium
CID 98159789
(2R,3R,4R,5S)-6-(11-sulfanylundecoxy)hexane-1,2,3,4,5-pentol
CID 101466075
dimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium
CID 98159786
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
(2S,3R)-2,4-di(nonoxy)butane-1,3-diol
CID 175531574
dihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium
CID 123244967
dimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide
CID 45048275
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-tetradecoxyhexanal
CID 139685407
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
[3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium
CID 100954703

Frequently Asked Questions

What is the IUPAC name of methyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium?
The IUPAC name of methyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium (CID 11400196) is methyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium.
What is the SMILES notation for methyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium?
The canonical SMILES for methyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium is CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCOC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of methyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium?
The InChIKey is AONOFDIYKUQIOD-ULAMMPMNSA-N. The full InChI is InChI=1S/C48H100NO6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-39-49(3,41-37-34-38-42-55-44-46(52)48(54)47(53)45(51)43-50)40-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h45-48,50-54H,4-44H2,1-3H3/q+1/t45-,46+,47+,48-/m1/s1.
What are the key properties of methyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium?
methyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium has a molecular weight of 787.33 g/mol, XLogP of 11.58, 46 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium is sourced from PubChem (CID 11400196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).