[3-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium chloride

C33H68ClNO7 — CID 133065421

About [3-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium chloride

[3-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium chloride (PubChem CID 133065421) has the molecular formula C33H68ClNO7 and a molecular weight of 626.36 g/mol. Its IUPAC name is [3-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium chloride.

Molecular Properties

• Compound Name: [3-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium chloride
• PubChem CID: 133065421
• Molecular Formula: C33H68ClNO7
• Molecular Weight: 626.36 g/mol
• Exact Mass: 625.47
• IUPAC Name: [3-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium chloride
• SMILES: CCCCCCCCCCCC[N+](C)(C)CC(O)COC[C@H]1O[C@@H](OCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O.[Cl-]
• InChI: InChI=1S/C33H68NO7.ClH/c1-5-7-9-11-13-15-16-17-19-21-23-34(3,4)25-28(35)26-39-27-29-30(36)31(37)32(38)33(41-29)40-24-22-20-18-14-12-10-8-6-2;/h28-33,35-38H,5-27H2,1-4H3;1H/q+1;/p-1/t28?,29-,30-,31+,32-,33-;/m1./s1
• InChIKey: GIDGHLGMLONNHZ-GSBPSSQPSA-M
• XLogP: 2.33
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.36
LogP ≤ 5	2.33
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-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium chloride?

The IUPAC name of [3-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium chloride (CID 133065421) is [3-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium chloride.

What is the SMILES notation for [3-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium chloride?

The canonical SMILES for [3-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium chloride is CCCCCCCCCCCC[N+](C)(C)CC(O)COC[C@H]1O[C@@H](OCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O.[Cl-].

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

The InChIKey is GIDGHLGMLONNHZ-GSBPSSQPSA-M. The full InChI is InChI=1S/C33H68NO7.ClH/c1-5-7-9-11-13-15-16-17-19-21-23-34(3,4)25-28(35)26-39-27-29-30(36)31(37)32(38)33(41-29)40-24-22-20-18-14-12-10-8-6-2;/h28-33,35-38H,5-27H2,1-4H3;1H/q+1;/p-1/t28?,29-,30-,31+,32-,33-;/m1./s1.

What are the key properties of [3-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium chloride?

[3-[[(2R,3S,4S,5R,6R)-6-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium chloride has a molecular weight of 626.36 g/mol, XLogP of 2.33, 27 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-decoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium chloride is sourced from PubChem (CID 133065421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).