3-[[8-[2-[[3-[3,7-dicarboxy-6-(2,3-dihydroxypropoxycarbonyl)-2-methyl-5,9-diphenyldecanoyl]oxy-2-hydroxypropyl]amino]ethoxycarbonyl]-2-(2,2-dimethylpropyl)-2,4,6,8,9,9-hexamethyl-4,6-bis[3-(trimethylazaniumyl)propylcarbamoyl]decanoyl]amino]propyl-trimethylazanium

C76H132N7O16+3 — CID 58611481

IUPAC3-[[8-[2-[[3-[3,7-dicarboxy-6-(2,3-dihydroxypropoxycarbonyl)-2-methyl-5,9-diphenyldecanoyl]oxy-2-hydroxypropyl]amino]ethoxycarbonyl]-2-(2,2-dimethylpropyl)-2,4,6,8,9,9-hexamethyl-4,6-bis[3-(trimethylazaniumyl)propylcarbamoyl]decanoyl]amino]propyl-trimethylazanium
SMILESCC(CC(C(=O)O)C(C(=O)OCC(O)CO)C(CC(C(=O)O)C(C)C(=O)OCC(O)CNCCOC(=O)C(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C)C(=O)NCCC[N+](C)(C)C)C(=O)NCCC[N+](C)(C)C)C(=O)NCCC[N+](C)(C)C)C(C)(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C76H129N7O16/c1-53(55-31-24-22-25-32-55)43-61(64(89)90)62(66(92)99-48-58(86)46-84)60(56-33-26-23-27-34-56)44-59(63(87)88)54(2)65(91)98-47-57(85)45-77-38-42-97-70(96)76(12,72(6,7)8)52-75(11,69(95)80-37-30-41-83(19,20)21)51-74(10,68(94)79-36-29-40-82(16,17)18)50-73(9,49-71(3,4)5)67(93)78-35-28-39-81(13,14)15/h22-27,31-34,53-54,57-62,77,84-86H,28-30,35-52H2,1-21H3,(H2-3,78,79,80,87,88,89,90,93,94,95)/p+3
InChIKeyXELBNOIHMPLCMZ-UHFFFAOYSA-Q
MW1399.92 g/mol
LogP7.26
Rot. Bonds46

About 3-[[8-[2-[[3-[3,7-dicarboxy-6-(2,3-dihydroxypropoxycarbonyl)-2-methyl-5,9-diphenyldecanoyl]oxy-2-hydroxypropyl]amino]ethoxycarbonyl]-2-(2,2-dimethylpropyl)-2,4,6,8,9,9-hexamethyl-4,6-bis[3-(trimethylazaniumyl)propylcarbamoyl]decanoyl]amino]propyl-trimethylazanium

3-[[8-[2-[[3-[3,7-dicarboxy-6-(2,3-dihydroxypropoxycarbonyl)-2-methyl-5,9-diphenyldecanoyl]oxy-2-hydroxypropyl]amino]ethoxycarbonyl]-2-(2,2-dimethylpropyl)-2,4,6,8,9,9-hexamethyl-4,6-bis[3-(trimethylazaniumyl)propylcarbamoyl]decanoyl]amino]propyl-trimethylazanium (PubChem CID 58611481) has the molecular formula C76H132N7O16+3 and a molecular weight of 1399.92 g/mol. Its IUPAC name is 3-[[8-[2-[[3-[3,7-dicarboxy-6-(2,3-dihydroxypropoxycarbonyl)-2-methyl-5,9-diphenyldecanoyl]oxy-2-hydroxypropyl]amino]ethoxycarbonyl]-2-(2,2-dimethylpropyl)-2,4,6,8,9,9-hexamethyl-4,6-bis[3-(trimethylazaniumyl)propylcarbamoyl]decanoyl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[8-[2-[[3-[3,7-dicarboxy-6-(2,3-dihydroxypropoxycarbonyl)-2-methyl-5,9-diphenyldecanoyl]oxy-2-hydroxypropyl]amino]ethoxycarbonyl]-2-(2,2-dimethylpropyl)-2,4,6,8,9,9-hexamethyl-4,6-bis[3-(trimethylazaniumyl)propylcarbamoyl]decanoyl]amino]propyl-trimethylazanium
PubChem CID58611481
Molecular FormulaC76H132N7O16+3
Molecular Weight1399.92 g/mol
Exact Mass1398.97
IUPAC Name3-[[8-[2-[[3-[3,7-dicarboxy-6-(2,3-dihydroxypropoxycarbonyl)-2-methyl-5,9-diphenyldecanoyl]oxy-2-hydroxypropyl]amino]ethoxycarbonyl]-2-(2,2-dimethylpropyl)-2,4,6,8,9,9-hexamethyl-4,6-bis[3-(trimethylazaniumyl)propylcarbamoyl]decanoyl]amino]propyl-trimethylazanium
SMILESCC(CC(C(=O)O)C(C(=O)OCC(O)CO)C(CC(C(=O)O)C(C)C(=O)OCC(O)CNCCOC(=O)C(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C)C(=O)NCCC[N+](C)(C)C)C(=O)NCCC[N+](C)(C)C)C(=O)NCCC[N+](C)(C)C)C(C)(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C76H129N7O16/c1-53(55-31-24-22-25-32-55)43-61(64(89)90)62(66(92)99-48-58(86)46-84)60(56-33-26-23-27-34-56)44-59(63(87)88)54(2)65(91)98-47-57(85)45-77-38-42-97-70(96)76(12,72(6,7)8)52-75(11,69(95)80-37-30-41-83(19,20)21)51-74(10,68(94)79-36-29-40-82(16,17)18)50-73(9,49-71(3,4)5)67(93)78-35-28-39-81(13,14)15/h22-27,31-34,53-54,57-62,77,84-86H,28-30,35-52H2,1-21H3,(H2-3,78,79,80,87,88,89,90,93,94,95)/p+3
InChIKeyXELBNOIHMPLCMZ-UHFFFAOYSA-Q
XLogP7.26
TPSA313.52 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds46
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001399.92
LogP ≤ 57.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[[8-[2-[[3-[3,7-dicarboxy-6-(2,3-dihydroxypropoxycarbonyl)-2-methyl-5,9-diphenyldecanoyl]oxy-2-hydroxypropyl]amino]ethoxycarbonyl]-2-(2,2-dimethylpropyl)-2,4,6,8,9,9-hexamethyl-4,6-bis[3-(trimethylazaniumyl)propylcarbamoyl]decanoyl]amino]propyl-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-[2-[[3-[3,7-dicarboxy-6-(2,3-dihydroxypropoxycarbonyl)-2-methyl-5,9-diphenyldecanoyl]oxy-2-hydroxypropyl]amino]ethoxycarbonyl]-2-(2,2-dimethylpropyl)-2,4,6,8,9,9-hexamethyl-4,6-bis[3-(trimethylazaniumyl)propylcarbamoyl]decanoyl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[[8-[2-[[3-[3,7-dicarboxy-6-(2,3-dihydroxypropoxycarbonyl)-2-methyl-5,9-diphenyldecanoyl]oxy-2-hydroxypropyl]amino]ethoxycarbonyl]-2-(2,2-dimethylpropyl)-2,4,6,8,9,9-hexamethyl-4,6-bis[3-(trimethylazaniumyl)propylcarbamoyl]decanoyl]amino]propyl-trimethylazanium (CID 58611481) is 3-[[8-[2-[[3-[3,7-dicarboxy-6-(2,3-dihydroxypropoxycarbonyl)-2-methyl-5,9-diphenyldecanoyl]oxy-2-hydroxypropyl]amino]ethoxycarbonyl]-2-(2,2-dimethylpropyl)-2,4,6,8,9,9-hexamethyl-4,6-bis[3-(trimethylazaniumyl)propylcarbamoyl]decanoyl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[8-[2-[[3-[3,7-dicarboxy-6-(2,3-dihydroxypropoxycarbonyl)-2-methyl-5,9-diphenyldecanoyl]oxy-2-hydroxypropyl]amino]ethoxycarbonyl]-2-(2,2-dimethylpropyl)-2,4,6,8,9,9-hexamethyl-4,6-bis[3-(trimethylazaniumyl)propylcarbamoyl]decanoyl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[[8-[2-[[3-[3,7-dicarboxy-6-(2,3-dihydroxypropoxycarbonyl)-2-methyl-5,9-diphenyldecanoyl]oxy-2-hydroxypropyl]amino]ethoxycarbonyl]-2-(2,2-dimethylpropyl)-2,4,6,8,9,9-hexamethyl-4,6-bis[3-(trimethylazaniumyl)propylcarbamoyl]decanoyl]amino]propyl-trimethylazanium is CC(CC(C(=O)O)C(C(=O)OCC(O)CO)C(CC(C(=O)O)C(C)C(=O)OCC(O)CNCCOC(=O)C(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C)C(=O)NCCC[N+](C)(C)C)C(=O)NCCC[N+](C)(C)C)C(=O)NCCC[N+](C)(C)C)C(C)(C)C)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[8-[2-[[3-[3,7-dicarboxy-6-(2,3-dihydroxypropoxycarbonyl)-2-methyl-5,9-diphenyldecanoyl]oxy-2-hydroxypropyl]amino]ethoxycarbonyl]-2-(2,2-dimethylpropyl)-2,4,6,8,9,9-hexamethyl-4,6-bis[3-(trimethylazaniumyl)propylcarbamoyl]decanoyl]amino]propyl-trimethylazanium?
The InChIKey is XELBNOIHMPLCMZ-UHFFFAOYSA-Q. The full InChI is InChI=1S/C76H129N7O16/c1-53(55-31-24-22-25-32-55)43-61(64(89)90)62(66(92)99-48-58(86)46-84)60(56-33-26-23-27-34-56)44-59(63(87)88)54(2)65(91)98-47-57(85)45-77-38-42-97-70(96)76(12,72(6,7)8)52-75(11,69(95)80-37-30-41-83(19,20)21)51-74(10,68(94)79-36-29-40-82(16,17)18)50-73(9,49-71(3,4)5)67(93)78-35-28-39-81(13,14)15/h22-27,31-34,53-54,57-62,77,84-86H,28-30,35-52H2,1-21H3,(H2-3,78,79,80,87,88,89,90,93,94,95)/p+3.
What are the key properties of 3-[[8-[2-[[3-[3,7-dicarboxy-6-(2,3-dihydroxypropoxycarbonyl)-2-methyl-5,9-diphenyldecanoyl]oxy-2-hydroxypropyl]amino]ethoxycarbonyl]-2-(2,2-dimethylpropyl)-2,4,6,8,9,9-hexamethyl-4,6-bis[3-(trimethylazaniumyl)propylcarbamoyl]decanoyl]amino]propyl-trimethylazanium?
3-[[8-[2-[[3-[3,7-dicarboxy-6-(2,3-dihydroxypropoxycarbonyl)-2-methyl-5,9-diphenyldecanoyl]oxy-2-hydroxypropyl]amino]ethoxycarbonyl]-2-(2,2-dimethylpropyl)-2,4,6,8,9,9-hexamethyl-4,6-bis[3-(trimethylazaniumyl)propylcarbamoyl]decanoyl]amino]propyl-trimethylazanium has a molecular weight of 1399.92 g/mol, XLogP of 7.26, 46 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-[2-[[3-[3,7-dicarboxy-6-(2,3-dihydroxypropoxycarbonyl)-2-methyl-5,9-diphenyldecanoyl]oxy-2-hydroxypropyl]amino]ethoxycarbonyl]-2-(2,2-dimethylpropyl)-2,4,6,8,9,9-hexamethyl-4,6-bis[3-(trimethylazaniumyl)propylcarbamoyl]decanoyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 58611481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).