[13-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-6,6,8,8-tetramethyltridecyl] 4-phenylbenzoate

C54H89N3O17 — CID 89111829

IUPAC[13-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-6,6,8,8-tetramethyltridecyl] 4-phenylbenzoate
SMILESCC(C)(CCCCCOC(=O)c1ccc(-c2ccccc2)cc1)CC(C)(C)CCCCCn1cc(COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)nn1
InChIInChI=1S/C54H89N3O17/c1-53(2,40-54(3,4)21-11-7-13-23-71-52(66)43-18-16-42(17-19-43)41-14-8-5-9-15-41)20-10-6-12-22-57-24-44(55-56-57)29-72-51(38-73-49(34-67-30-45(62)25-58)35-68-31-46(63)26-59)39-74-50(36-69-32-47(64)27-60)37-70-33-48(65)28-61/h5,8-9,14-19,24,45-51,58-65H,6-7,10-13,20-23,25-40H2,1-4H3
InChIKeyYQVHPTILHWIESN-UHFFFAOYSA-N
MW1052.31 g/mol
LogP3.50
Rot. Bonds45

About [13-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-6,6,8,8-tetramethyltridecyl] 4-phenylbenzoate

[13-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-6,6,8,8-tetramethyltridecyl] 4-phenylbenzoate (PubChem CID 89111829) has the molecular formula C54H89N3O17 and a molecular weight of 1052.31 g/mol. Its IUPAC name is [13-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-6,6,8,8-tetramethyltridecyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[13-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-6,6,8,8-tetramethyltridecyl] 4-phenylbenzoate
PubChem CID89111829
Molecular FormulaC54H89N3O17
Molecular Weight1052.31 g/mol
Exact Mass1051.62
IUPAC Name[13-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-6,6,8,8-tetramethyltridecyl] 4-phenylbenzoate
SMILESCC(C)(CCCCCOC(=O)c1ccc(-c2ccccc2)cc1)CC(C)(C)CCCCCn1cc(COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)nn1
InChIInChI=1S/C54H89N3O17/c1-53(2,40-54(3,4)21-11-7-13-23-71-52(66)43-18-16-42(17-19-43)41-14-8-5-9-15-41)20-10-6-12-22-57-24-44(55-56-57)29-72-51(38-73-49(34-67-30-45(62)25-58)35-68-31-46(63)26-59)39-74-50(36-69-32-47(64)27-60)37-70-33-48(65)28-61/h5,8-9,14-19,24,45-51,58-65H,6-7,10-13,20-23,25-40H2,1-4H3
InChIKeyYQVHPTILHWIESN-UHFFFAOYSA-N
XLogP3.50
TPSA283.46 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds45
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.31
LogP ≤ 53.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [13-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-6,6,8,8-tetramethyltridecyl] 4-phenylbenzoate with MolForge

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Related Compounds

[1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902710
[1-[(2R,4S,5S)-1-hexanoyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46903158
[1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-phenylpiperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46902502
[1-[(2R,4R,5R)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46902511
[1-[(3S,4S,6R)-1-hexanoyl-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902544
[1-[(2R,4S,5S)-1-hexyl-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46902578
[1-[(2R,4S,5S)-1-(cyclohexylmethyl)-5-hydroxy-2-(4-methylphenyl)piperidin-4-yl]triazol-4-yl]methyl benzoate
CID 46902581
[1-[(3R,4R,6R)-1-hexyl-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902600
[1-[(3R,4R,6R)-1-hexyl-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902608
[1-[(3R,4R,6R)-1-(cyclohexylmethyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902610
[1-[(3S,4S,6R)-1-hexyl-4-hydroxy-6-phenylpiperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902701
[1-[(3S,4S,6R)-1-(cyclohexylmethyl)-4-hydroxy-6-(4-methylphenyl)piperidin-3-yl]triazol-4-yl]methyl benzoate
CID 46902713

Frequently Asked Questions

What is the IUPAC name of [13-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-6,6,8,8-tetramethyltridecyl] 4-phenylbenzoate?
The IUPAC name of [13-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-6,6,8,8-tetramethyltridecyl] 4-phenylbenzoate (CID 89111829) is [13-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-6,6,8,8-tetramethyltridecyl] 4-phenylbenzoate.
What is the SMILES notation for [13-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-6,6,8,8-tetramethyltridecyl] 4-phenylbenzoate?
The canonical SMILES for [13-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-6,6,8,8-tetramethyltridecyl] 4-phenylbenzoate is CC(C)(CCCCCOC(=O)c1ccc(-c2ccccc2)cc1)CC(C)(C)CCCCCn1cc(COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)nn1.
What is the InChIKey of [13-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-6,6,8,8-tetramethyltridecyl] 4-phenylbenzoate?
The InChIKey is YQVHPTILHWIESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H89N3O17/c1-53(2,40-54(3,4)21-11-7-13-23-71-52(66)43-18-16-42(17-19-43)41-14-8-5-9-15-41)20-10-6-12-22-57-24-44(55-56-57)29-72-51(38-73-49(34-67-30-45(62)25-58)35-68-31-46(63)26-59)39-74-50(36-69-32-47(64)27-60)37-70-33-48(65)28-61/h5,8-9,14-19,24,45-51,58-65H,6-7,10-13,20-23,25-40H2,1-4H3.
What are the key properties of [13-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-6,6,8,8-tetramethyltridecyl] 4-phenylbenzoate?
[13-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-6,6,8,8-tetramethyltridecyl] 4-phenylbenzoate has a molecular weight of 1052.31 g/mol, XLogP of 3.50, 45 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [13-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-6,6,8,8-tetramethyltridecyl] 4-phenylbenzoate is sourced from PubChem (CID 89111829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).