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

C41H84ClNO7 — CID 112500519

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

[3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium chloride (PubChem CID 112500519) has the molecular formula C41H84ClNO7 and a molecular weight of 738.58 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 chloride.

Molecular Properties

• Compound Name: [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium chloride
• PubChem CID: 112500519
• Molecular Formula: C41H84ClNO7
• Molecular Weight: 738.58 g/mol
• Exact Mass: 737.59
• IUPAC Name: [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium chloride
• SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)COC[C@H]1O[C@@H](OCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O.[Cl-]
• InChI: InChI=1S/C41H84NO7.ClH/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;1H/q+1;/p-1/t36?,37-,38-,39+,40-,41-;/m1./s1
• InChIKey: CDFZOGZCVUZSCX-ZWBCVIQGSA-M
• XLogP: 5.45
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.58
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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 chloride?

The IUPAC name of [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium chloride (CID 112500519) is [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium chloride.

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 chloride?

The canonical SMILES for [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)COC[C@H]1O[C@@H](OCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O.[Cl-].

What is the InChIKey of [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium chloride?

The InChIKey is CDFZOGZCVUZSCX-ZWBCVIQGSA-M. The full InChI is InChI=1S/C41H84NO7.ClH/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;1H/q+1;/p-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 chloride?

[3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium chloride has a molecular weight of 738.58 g/mol, XLogP of 5.45, 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 chloride is sourced from PubChem (CID 112500519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).