[3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium

C47H96NO21+ — CID 87270404

About [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium

[3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium (PubChem CID 87270404) has the molecular formula C47H96NO21+ and a molecular weight of 1011.27 g/mol. Its IUPAC name is [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium.

Molecular Properties

• Compound Name: [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium
• PubChem CID: 87270404
• Molecular Formula: C47H96NO21+
• Molecular Weight: 1011.27 g/mol
• Exact Mass: 1010.65
• IUPAC Name: [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium
• SMILES: CCCCCCCCCCCC[N+](C)(C)CC(O)COCC(O)COC(COCC(CO)OCC(O)CO)COCC(COCC(O)COCC(O)CO)OC(CO)COCC1COCC(CO)O1
• InChI: InChI=1S/C47H96NO21/c1-4-5-6-7-8-9-10-11-12-13-14-48(2,3)15-37(54)21-59-25-41(58)27-67-45(31-62-28-42(18-51)66-26-39(56)17-50)32-65-36-46(33-61-24-40(57)23-60-22-38(55)16-49)68-43(19-52)29-63-34-47-35-64-30-44(20-53)69-47/h37-47,49-58H,4-36H2,1-3H3/q+1
• InChIKey: XSINFSKGJOAUIX-UHFFFAOYSA-N
• XLogP: -1.84
• TPSA: 303.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 50
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.27
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

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-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium?

The IUPAC name of [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium (CID 87270404) is [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium.

What is the SMILES notation for [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium?

The canonical SMILES for [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CC(O)COCC(O)COC(COCC(CO)OCC(O)CO)COCC(COCC(O)COCC(O)CO)OC(CO)COCC1COCC(CO)O1.

What is the InChIKey of [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium?

The InChIKey is XSINFSKGJOAUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H96NO21/c1-4-5-6-7-8-9-10-11-12-13-14-48(2,3)15-37(54)21-59-25-41(58)27-67-45(31-62-28-42(18-51)66-26-39(56)17-50)32-65-36-46(33-61-24-40(57)23-60-22-38(55)16-49)68-43(19-52)29-63-34-47-35-64-30-44(20-53)69-47/h37-47,49-58H,4-36H2,1-3H3/q+1.

What are the key properties of [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium?

[3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium has a molecular weight of 1011.27 g/mol, XLogP of -1.84, 50 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[1-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-[1-hydroxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-yl]oxypropoxy]propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium is sourced from PubChem (CID 87270404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).