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

C35H72NO7+ — CID 112500524

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

[3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium (PubChem CID 112500524) has the molecular formula C35H72NO7+ and a molecular weight of 618.96 g/mol. Its IUPAC name is [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium.

Molecular Properties

• Compound Name: [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium
• PubChem CID: 112500524
• Molecular Formula: C35H72NO7+
• Molecular Weight: 618.96 g/mol
• Exact Mass: 618.53
• IUPAC Name: [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium
• SMILES: CCCCCCCCCCCCO[C@@H]1O[C@H](COCC(O)C[N+](C)(C)CCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C35H72NO7/c1-5-7-9-11-13-15-17-19-21-23-25-36(3,4)27-30(37)28-41-29-31-32(38)33(39)34(40)35(43-31)42-26-24-22-20-18-16-14-12-10-8-6-2/h30-35,37-40H,5-29H2,1-4H3/q+1/t30?,31-,32-,33+,34-,35-/m1/s1
• InChIKey: UXQLHNHMAKBDCG-RIIURJJJSA-N
• XLogP: 6.11
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.96
LogP ≤ 5	6.11
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]-dodecyl-dimethylazanium?

The IUPAC name of [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium (CID 112500524) is [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium.

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

The canonical SMILES for [3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium is CCCCCCCCCCCCO[C@@H]1O[C@H](COCC(O)C[N+](C)(C)CCCCCCCCCCCC)[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]-dodecyl-dimethylazanium?

The InChIKey is UXQLHNHMAKBDCG-RIIURJJJSA-N. The full InChI is InChI=1S/C35H72NO7/c1-5-7-9-11-13-15-17-19-21-23-25-36(3,4)27-30(37)28-41-29-31-32(38)33(39)34(40)35(43-31)42-26-24-22-20-18-16-14-12-10-8-6-2/h30-35,37-40H,5-29H2,1-4H3/q+1/t30?,31-,32-,33+,34-,35-/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]-dodecyl-dimethylazanium?

[3-[[(2R,3S,4S,5R,6R)-6-dodecoxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium has a molecular weight of 618.96 g/mol, XLogP of 6.11, 29 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]-dodecyl-dimethylazanium is sourced from PubChem (CID 112500524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).