hexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium

C26H54NO5+ — CID 102577498

IUPAChexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H54NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(2,3)20-18-22-24(29)26(31)25(30)23(21-28)32-22/h22-26,28-31H,4-21H2,1-3H3/q+1/t22-,23+,24-,25+,26+/m0/s1
InChIKeyQJQCAMPLTAEFIB-NQUGZWMISA-N
MW460.72 g/mol
LogP3.78
Rot. Bonds19

About hexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium

hexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium (PubChem CID 102577498) has the molecular formula C26H54NO5+ and a molecular weight of 460.72 g/mol. Its IUPAC name is hexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium.

Molecular Properties

Compound Namehexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium
PubChem CID102577498
Molecular FormulaC26H54NO5+
Molecular Weight460.72 g/mol
Exact Mass460.40
IUPAC Namehexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H54NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(2,3)20-18-22-24(29)26(31)25(30)23(21-28)32-22/h22-26,28-31H,4-21H2,1-3H3/q+1/t22-,23+,24-,25+,26+/m0/s1
InChIKeyQJQCAMPLTAEFIB-NQUGZWMISA-N
XLogP3.78
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.72
LogP ≤ 53.78
H-Bond Donors ≤ 54
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'}

Analyze hexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium with MolForge

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Related Compounds

(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
(2R,3R,4R,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102470688
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecylsulfanyloxane-3,4,5-triol
CID 10623374
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol
CID 22213643
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
CID 125463194
(3R,4S,5S,6R)-2-decylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67114130
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-tetradecyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125463247
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-octylsulfanyloxolane-3,4-diol
CID 91696361
1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one
CID 45378468
heptyl-dimethyl-undecylazanium
CID 122480849

Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium?
The IUPAC name of hexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium (CID 102577498) is hexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium.
What is the SMILES notation for hexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium?
The canonical SMILES for hexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium is CCCCCCCCCCCCCCCC[N+](C)(C)CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of hexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium?
The InChIKey is QJQCAMPLTAEFIB-NQUGZWMISA-N. The full InChI is InChI=1S/C26H54NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(2,3)20-18-22-24(29)26(31)25(30)23(21-28)32-22/h22-26,28-31H,4-21H2,1-3H3/q+1/t22-,23+,24-,25+,26+/m0/s1.
What are the key properties of hexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium?
hexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium has a molecular weight of 460.72 g/mol, XLogP of 3.78, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium is sourced from PubChem (CID 102577498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).