11-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl naphthalene-2-carboxylate

C46H75N3O17 — CID 89111844

IUPAC11-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl naphthalene-2-carboxylate
SMILESO=C(OCCCCCCCCCCCn1cc(COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)nn1)c1ccc2ccccc2c1
InChIInChI=1S/C46H75N3O17/c50-20-39(54)25-59-29-43(30-60-26-40(55)21-51)65-33-45(34-66-44(31-61-27-41(56)22-52)32-62-28-42(57)23-53)64-24-38-19-49(48-47-38)16-10-6-4-2-1-3-5-7-11-17-63-46(58)37-15-14-35-12-8-9-13-36(35)18-37/h8-9,12-15,18-19,39-45,50-57H,1-7,10-11,16-17,20-34H2
InChIKeyUSICHYUBBYMKJD-UHFFFAOYSA-N
MW942.11 g/mol
LogP0.93
Rot. Bonds42

About 11-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl naphthalene-2-carboxylate

11-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl naphthalene-2-carboxylate (PubChem CID 89111844) has the molecular formula C46H75N3O17 and a molecular weight of 942.11 g/mol. Its IUPAC name is 11-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name11-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl naphthalene-2-carboxylate
PubChem CID89111844
Molecular FormulaC46H75N3O17
Molecular Weight942.11 g/mol
Exact Mass941.51
IUPAC Name11-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl naphthalene-2-carboxylate
SMILESO=C(OCCCCCCCCCCCn1cc(COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)nn1)c1ccc2ccccc2c1
InChIInChI=1S/C46H75N3O17/c50-20-39(54)25-59-29-43(30-60-26-40(55)21-51)65-33-45(34-66-44(31-61-27-41(56)22-52)32-62-28-42(57)23-53)64-24-38-19-49(48-47-38)16-10-6-4-2-1-3-5-7-11-17-63-46(58)37-15-14-35-12-8-9-13-36(35)18-37/h8-9,12-15,18-19,39-45,50-57H,1-7,10-11,16-17,20-34H2
InChIKeyUSICHYUBBYMKJD-UHFFFAOYSA-N
XLogP0.93
TPSA283.46 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds42
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.11
LogP ≤ 50.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl naphthalene-2-carboxylate?
The IUPAC name of 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) is 11-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl naphthalene-2-carboxylate.
What is the SMILES notation for 11-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl naphthalene-2-carboxylate?
The canonical SMILES for 11-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl naphthalene-2-carboxylate is O=C(OCCCCCCCCCCCn1cc(COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO)nn1)c1ccc2ccccc2c1.
What is the InChIKey of 11-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl naphthalene-2-carboxylate?
The InChIKey is USICHYUBBYMKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H75N3O17/c50-20-39(54)25-59-29-43(30-60-26-40(55)21-51)65-33-45(34-66-44(31-61-27-41(56)22-52)32-62-28-42(57)23-53)64-24-38-19-49(48-47-38)16-10-6-4-2-1-3-5-7-11-17-63-46(58)37-15-14-35-12-8-9-13-36(35)18-37/h8-9,12-15,18-19,39-45,50-57H,1-7,10-11,16-17,20-34H2.
What are the key properties of 11-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl naphthalene-2-carboxylate?
11-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl naphthalene-2-carboxylate has a molecular weight of 942.11 g/mol, XLogP of 0.93, 42 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxymethyl]triazol-1-yl]undecyl naphthalene-2-carboxylate is sourced from PubChem (CID 89111844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).