dimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium

C22H48NO5+ — CID 98159786

IUPACdimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](C)(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C22H48NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23(2,3)17-19(25)21(27)22(28)20(26)18-24/h19-22,24-28H,4-18H2,1-3H3/q+1/t19-,20-,21+,22-/m1/s1
InChIKeyBYUDUTQFDNJUSW-YUMYIRISSA-N
MW406.63 g/mol
LogP2.20
Rot. Bonds19

About dimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium

dimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium (PubChem CID 98159786) has the molecular formula C22H48NO5+ and a molecular weight of 406.63 g/mol. Its IUPAC name is dimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium.

Molecular Properties

Compound Namedimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium
PubChem CID98159786
Molecular FormulaC22H48NO5+
Molecular Weight406.63 g/mol
Exact Mass406.35
IUPAC Namedimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](C)(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C22H48NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23(2,3)17-19(25)21(27)22(28)20(26)18-24/h19-22,24-28H,4-18H2,1-3H3/q+1/t19-,20-,21+,22-/m1/s1
InChIKeyBYUDUTQFDNJUSW-YUMYIRISSA-N
XLogP2.20
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.63
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

dimethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium
CID 98159789
dimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide
CID 45048275
[4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium
CID 101147257
dihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium
CID 123244967
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
hexane-1,2,3,4,5,6-hexol;octacosan-1-ol
CID 174529828
2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium
CID 121392344
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
decyl(trimethyl)azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139993076
methyl-dioctadecyl-[5-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentyl]azanium
CID 11400196

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium?
The IUPAC name of dimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium (CID 98159786) is dimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium.
What is the SMILES notation for dimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium?
The canonical SMILES for dimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium is CCCCCCCCCCCCCC[N+](C)(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of dimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium?
The InChIKey is BYUDUTQFDNJUSW-YUMYIRISSA-N. The full InChI is InChI=1S/C22H48NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-23(2,3)17-19(25)21(27)22(28)20(26)18-24/h19-22,24-28H,4-18H2,1-3H3/q+1/t19-,20-,21+,22-/m1/s1.
What are the key properties of dimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium?
dimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium has a molecular weight of 406.63 g/mol, XLogP of 2.20, 19 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium is sourced from PubChem (CID 98159786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).