dihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium

C38H80NO5+ — CID 123244967

IUPACdihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)C(O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H80NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(3,38(44)37(43)36(42)35(41)34-40)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-38,40-44H,4-34H2,1-3H3/q+1/t35-,36-,37+,38?/m1/s1
InChIKeyFKXRWMOLEXWONZ-FQLAWGDESA-N
MW631.06 g/mol
LogP8.79
Rot. Bonds35

About dihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium

dihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium (PubChem CID 123244967) has the molecular formula C38H80NO5+ and a molecular weight of 631.06 g/mol. Its IUPAC name is dihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium.

Molecular Properties

Compound Namedihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium
PubChem CID123244967
Molecular FormulaC38H80NO5+
Molecular Weight631.06 g/mol
Exact Mass630.60
IUPAC Namedihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)C(O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H80NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(3,38(44)37(43)36(42)35(41)34-40)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-38,40-44H,4-34H2,1-3H3/q+1/t35-,36-,37+,38?/m1/s1
InChIKeyFKXRWMOLEXWONZ-FQLAWGDESA-N
XLogP8.79
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.06
LogP ≤ 58.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium
CID 98159786
dimethyl-nonyl-(2,3,4,5,6-pentahydroxyhexyl)azanium bromide
CID 45048275
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
hexane-1,2,3,4,5,6-hexol;octacosan-1-ol
CID 174529828
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
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
1-hydroxyethyl-methyl-octadecyl-octylazanium bromide
CID 175221390
[4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium
CID 101147257
dodecyl-(hydroxymethyl)-dimethylazanium bromide
CID 139953052
hydroxymethyl-dimethyl-nonylazanium bromide
CID 139953506

Frequently Asked Questions

What is the IUPAC name of dihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium?
The IUPAC name of dihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium (CID 123244967) is dihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium.
What is the SMILES notation for dihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium?
The canonical SMILES for dihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium is CCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)C(O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of dihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium?
The InChIKey is FKXRWMOLEXWONZ-FQLAWGDESA-N. The full InChI is InChI=1S/C38H80NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(3,38(44)37(43)36(42)35(41)34-40)33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-38,40-44H,4-34H2,1-3H3/q+1/t35-,36-,37+,38?/m1/s1.
What are the key properties of dihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium?
dihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium has a molecular weight of 631.06 g/mol, XLogP of 8.79, 35 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecyl-methyl-[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl]azanium is sourced from PubChem (CID 123244967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).