[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] naphthalene-2-carboxylate

C52H87N3O17 — CID 89111827

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] naphthalene-2-carboxylate
SMILESCC(C)(CCCCCOC(=O)c1ccc2ccccc2c1)CC(C)(C)CCCCCn1cc(COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)nn1
InChIInChI=1S/C52H87N3O17/c1-51(2,38-52(3,4)18-10-6-12-20-69-50(64)41-16-15-39-13-7-8-14-40(39)21-41)17-9-5-11-19-55-22-42(53-54-55)27-70-49(36-71-47(32-65-28-43(60)23-56)33-66-29-44(61)24-57)37-72-48(34-67-30-45(62)25-58)35-68-31-46(63)26-59/h7-8,13-16,21-22,43-49,56-63H,5-6,9-12,17-20,23-38H2,1-4H3
InChIKeyHUKHUUBHMQNGEU-UHFFFAOYSA-N
MW1026.27 g/mol
LogP2.99
Rot. Bonds44

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] naphthalene-2-carboxylate

[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] naphthalene-2-carboxylate (PubChem CID 89111827) has the molecular formula C52H87N3O17 and a molecular weight of 1026.27 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] naphthalene-2-carboxylate.

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] naphthalene-2-carboxylate
PubChem CID89111827
Molecular FormulaC52H87N3O17
Molecular Weight1026.27 g/mol
Exact Mass1025.60
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] naphthalene-2-carboxylate
SMILESCC(C)(CCCCCOC(=O)c1ccc2ccccc2c1)CC(C)(C)CCCCCn1cc(COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)nn1
InChIInChI=1S/C52H87N3O17/c1-51(2,38-52(3,4)18-10-6-12-20-69-50(64)41-16-15-39-13-7-8-14-40(39)21-41)17-9-5-11-19-55-22-42(53-54-55)27-70-49(36-71-47(32-65-28-43(60)23-56)33-66-29-44(61)24-57)37-72-48(34-67-30-45(62)25-58)35-68-31-46(63)26-59/h7-8,13-16,21-22,43-49,56-63H,5-6,9-12,17-20,23-38H2,1-4H3
InChIKeyHUKHUUBHMQNGEU-UHFFFAOYSA-N
XLogP2.99
TPSA283.46 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.27
LogP ≤ 52.99
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] naphthalene-2-carboxylate with MolForge

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Related Compounds

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-2-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 74982355
(Naphthyl-oxoethyl)-1H-1,2,3-triazol-4-yl-methyl-(3beta)3-hydroxyolean-12-en-23-(naphthyl-oxoethyl)-1H-1,2,3-triazol-4-ylmethyloxy-28-oate
CID 134693025
(1-Benzyltriazol-4-yl)methyl 4-tert-butylbenzoate
CID 139261205
Methyl 4-[[3-cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoate
CID 59948541
4-[[3-Cyclohexyl-1-(3-methyltriazol-4-yl)propoxy]methyl]-2-(2-methylphenyl)benzoic acid
CID 59949703
11-[4-[1,3-Bis(2,3-dihydroxypropoxy)propan-2-yloxymethyl]triazol-1-yl]undecyl benzoate
CID 70930799
4-[2-[1-[4-[1,3-Bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl]phenyl]benzoic acid
CID 87533477
[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
11-[4-[1,3-Bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl naphthalene-2-carboxylate
CID 89111844
[6-[4-[1,3-Bis[1,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate
CID 89111873
[6-[4-[1,3-Bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate
CID 90701924
[6-[4-[[1-[1,3-Bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propan-2-yloxy]-3-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-(2-hydroxy-3-propan-2-yloxypropoxy)propan-2-yl]oxypropan-2-yl]oxymethyl]triazol-1-yl]-2,2,4,4-tetramethylhexyl] 4-phenylbenzoate
CID 90825234

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] naphthalene-2-carboxylate?
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] naphthalene-2-carboxylate (CID 89111827) 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] naphthalene-2-carboxylate.
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] naphthalene-2-carboxylate?
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] naphthalene-2-carboxylate is CC(C)(CCCCCOC(=O)c1ccc2ccccc2c1)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] naphthalene-2-carboxylate?
The InChIKey is HUKHUUBHMQNGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H87N3O17/c1-51(2,38-52(3,4)18-10-6-12-20-69-50(64)41-16-15-39-13-7-8-14-40(39)21-41)17-9-5-11-19-55-22-42(53-54-55)27-70-49(36-71-47(32-65-28-43(60)23-56)33-66-29-44(61)24-57)37-72-48(34-67-30-45(62)25-58)35-68-31-46(63)26-59/h7-8,13-16,21-22,43-49,56-63H,5-6,9-12,17-20,23-38H2,1-4H3.
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] naphthalene-2-carboxylate?
[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] naphthalene-2-carboxylate has a molecular weight of 1026.27 g/mol, XLogP of 2.99, 44 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] naphthalene-2-carboxylate is sourced from PubChem (CID 89111827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).