[3-[2-[1-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-3-[2-[3-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-[2-hydroxy-3-[1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxypropoxy]propoxy]propan-2-yl]oxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propoxy]-2-hydroxypropyl]-trimethylazanium dichloride

C71H142Cl2N2O23 — CID 159658906

About [3-[2-[1-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-3-[2-[3-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-[2-hydroxy-3-[1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxypropoxy]propoxy]propan-2-yl]oxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propoxy]-2-hydroxypropyl]-trimethylazanium dichloride

[3-[2-[1-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-3-[2-[3-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-[2-hydroxy-3-[1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxypropoxy]propoxy]propan-2-yl]oxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propoxy]-2-hydroxypropyl]-trimethylazanium dichloride (PubChem CID 159658906) has the molecular formula C71H142Cl2N2O23 and a molecular weight of 1462.81 g/mol. Its IUPAC name is [3-[2-[1-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-3-[2-[3-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-[2-hydroxy-3-[1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxypropoxy]propoxy]propan-2-yl]oxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propoxy]-2-hydroxypropyl]-trimethylazanium dichloride.

Molecular Properties

• Compound Name: [3-[2-[1-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-3-[2-[3-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-[2-hydroxy-3-[1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxypropoxy]propoxy]propan-2-yl]oxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propoxy]-2-hydroxypropyl]-trimethylazanium dichloride
• PubChem CID: 159658906
• Molecular Formula: C71H142Cl2N2O23
• Molecular Weight: 1462.81 g/mol
• Exact Mass: 1460.94
• IUPAC Name: [3-[2-[1-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-3-[2-[3-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-[2-hydroxy-3-[1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxypropoxy]propoxy]propan-2-yl]oxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propoxy]-2-hydroxypropyl]-trimethylazanium dichloride
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OCC(O)COCC(COCC(COCC(O)COCC(O)CO)OC(COCC(O)C[N+](C)(C)C)COCC1COCC(CO)O1)OCC(O)COCC(O)C[N+](C)(C)CCCCCCCCCCCC.[Cl-].[Cl-]
• InChI: InChI=1S/C71H142N2O23.2ClH/c1-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-71(83)94-58-65(38-75)92-47-64(82)46-87-50-67(93-48-63(81)45-84-41-60(78)36-73(6,7)34-32-30-28-26-19-17-15-13-11-9-2)51-90-56-70(53-88-44-62(80)43-85-42-61(79)37-74)96-69(52-86-40-59(77)35-72(3,4)5)57-91-55-68-54-89-49-66(39-76)95-68;;/h21-22,59-70,74-82H,8-20,23-58H2,1-7H3;2*1H/q+2;;/p-2/b22-21-
• InChIKey: FGDBUWGAEOBFPU-RKFQPGFBSA-L
• XLogP: -1.15
• TPSA: 319.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 71
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1462.81
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[1-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-3-[2-[3-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-[2-hydroxy-3-[1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxypropoxy]propoxy]propan-2-yl]oxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propoxy]-2-hydroxypropyl]-trimethylazanium dichloride?

The IUPAC name of [3-[2-[1-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-3-[2-[3-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-[2-hydroxy-3-[1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxypropoxy]propoxy]propan-2-yl]oxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propoxy]-2-hydroxypropyl]-trimethylazanium dichloride (CID 159658906) is [3-[2-[1-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-3-[2-[3-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-[2-hydroxy-3-[1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxypropoxy]propoxy]propan-2-yl]oxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propoxy]-2-hydroxypropyl]-trimethylazanium dichloride.

What is the SMILES notation for [3-[2-[1-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-3-[2-[3-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-[2-hydroxy-3-[1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxypropoxy]propoxy]propan-2-yl]oxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propoxy]-2-hydroxypropyl]-trimethylazanium dichloride?

The canonical SMILES for [3-[2-[1-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-3-[2-[3-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-[2-hydroxy-3-[1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxypropoxy]propoxy]propan-2-yl]oxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propoxy]-2-hydroxypropyl]-trimethylazanium dichloride is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OCC(O)COCC(COCC(COCC(O)COCC(O)CO)OC(COCC(O)C[N+](C)(C)C)COCC1COCC(CO)O1)OCC(O)COCC(O)C[N+](C)(C)CCCCCCCCCCCC.[Cl-].[Cl-].

What is the InChIKey of [3-[2-[1-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-3-[2-[3-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-[2-hydroxy-3-[1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxypropoxy]propoxy]propan-2-yl]oxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propoxy]-2-hydroxypropyl]-trimethylazanium dichloride?

The InChIKey is FGDBUWGAEOBFPU-RKFQPGFBSA-L. The full InChI is InChI=1S/C71H142N2O23.2ClH/c1-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-71(83)94-58-65(38-75)92-47-64(82)46-87-50-67(93-48-63(81)45-84-41-60(78)36-73(6,7)34-32-30-28-26-19-17-15-13-11-9-2)51-90-56-70(53-88-44-62(80)43-85-42-61(79)37-74)96-69(52-86-40-59(77)35-72(3,4)5)57-91-55-68-54-89-49-66(39-76)95-68;;/h21-22,59-70,74-82H,8-20,23-58H2,1-7H3;2*1H/q+2;;/p-2/b22-21-;;.

What are the key properties of [3-[2-[1-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-3-[2-[3-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-[2-hydroxy-3-[1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxypropoxy]propoxy]propan-2-yl]oxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propoxy]-2-hydroxypropyl]-trimethylazanium dichloride?

[3-[2-[1-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-3-[2-[3-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-[2-hydroxy-3-[1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxypropoxy]propoxy]propan-2-yl]oxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propoxy]-2-hydroxypropyl]-trimethylazanium dichloride has a molecular weight of 1462.81 g/mol, XLogP of -1.15, 71 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[1-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-3-[2-[3-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-[2-hydroxy-3-[1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl]oxypropoxy]propoxy]propan-2-yl]oxy-3-[[6-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]propoxy]-2-hydroxypropyl]-trimethylazanium dichloride is sourced from PubChem (CID 159658906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).