[3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium

C41H84NO7+ — CID 112500520

IUPAC[3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)COC[C@H]1O[C@@H](OCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C41H84NO7/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-42(3,4)33-36(43)34-47-35-37-38(44)39(45)40(46)41(49-37)48-32-30-28-26-24-16-14-12-10-8-6-2/h36-41,43-46H,5-35H2,1-4H3/q+1/t36?,37-,38-,39+,40-,41-/m1/s1
InChIKeyQASWSTHPAYGVLP-VHKHPRNNSA-N
MW703.12 g/mol
LogP8.45
Rot. Bonds35

About [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium

[3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium (PubChem CID 112500520) has the molecular formula C41H84NO7+ and a molecular weight of 703.12 g/mol. Its IUPAC name is [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium.

Molecular Properties

Compound Name[3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium
PubChem CID112500520
Molecular FormulaC41H84NO7+
Molecular Weight703.12 g/mol
Exact Mass702.62
IUPAC Name[3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)COC[C@H]1O[C@@H](OCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C41H84NO7/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-42(3,4)33-36(43)34-47-35-37-38(44)39(45)40(46)41(49-37)48-32-30-28-26-24-16-14-12-10-8-6-2/h36-41,43-46H,5-35H2,1-4H3/q+1/t36?,37-,38-,39+,40-,41-/m1/s1
InChIKeyQASWSTHPAYGVLP-VHKHPRNNSA-N
XLogP8.45
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.12
LogP ≤ 58.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium?
The IUPAC name of [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium (CID 112500520) is [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium.
What is the SMILES notation for [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium?
The canonical SMILES for [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)COC[C@H]1O[C@@H](OCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium?
The InChIKey is QASWSTHPAYGVLP-VHKHPRNNSA-N. The full InChI is InChI=1S/C41H84NO7/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-42(3,4)33-36(43)34-47-35-37-38(44)39(45)40(46)41(49-37)48-32-30-28-26-24-16-14-12-10-8-6-2/h36-41,43-46H,5-35H2,1-4H3/q+1/t36?,37-,38-,39+,40-,41-/m1/s1.
What are the key properties of [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium?
[3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium has a molecular weight of 703.12 g/mol, XLogP of 8.45, 35 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium is sourced from PubChem (CID 112500520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).