[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 6-[bis[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]amino]-2-(3-piperidin-1-ylpropyl)hexanoate

C97H182N2O10 — CID 177270108

About [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 6-[bis[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]amino]-2-(3-piperidin-1-ylpropyl)hexanoate

[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 6-[bis[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]amino]-2-(3-piperidin-1-ylpropyl)hexanoate (PubChem CID 177270108) has the molecular formula C97H182N2O10 and a molecular weight of 1536.53 g/mol. Its IUPAC name is [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 6-[bis[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]amino]-2-(3-piperidin-1-ylpropyl)hexanoate.

Molecular Properties

• Compound Name: [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 6-[bis[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]amino]-2-(3-piperidin-1-ylpropyl)hexanoate
• PubChem CID: 177270108
• Molecular Formula: C97H182N2O10
• Molecular Weight: 1536.53 g/mol
• Exact Mass: 1535.38
• IUPAC Name: [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 6-[bis[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]amino]-2-(3-piperidin-1-ylpropyl)hexanoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)C(CCCCN(CCCCCCCC(=O)OC(COCCCCCC)COCCCCCC)CCCCCCCC(=O)OC(COCCCCCC)COCCCCCC)CCCN1CCCCC1
• InChI: InChI=1S/C97H182N2O10/c1-7-13-19-25-27-29-31-33-35-37-39-41-43-45-49-56-73-92(74-57-50-46-44-42-40-38-36-34-32-30-28-26-20-14-8-2)109-97(102)91(72-70-82-99-79-63-55-64-80-99)71-60-65-81-98(77-61-53-47-51-58-75-95(100)107-93(87-103-83-66-21-15-9-3)88-104-84-67-22-16-10-4)78-62-54-48-52-59-76-96(101)108-94(89-105-85-68-23-17-11-5)90-106-86-69-24-18-12-6/h27-30,33-36,91-94H,7-26,31-32,37-90H2,1-6H3/b29-27+,30-28+,35-33+,36-34+
• InChIKey: BCMZQEULEPUJBE-MRHZXZLQSA-N
• XLogP: 27.55
• TPSA: 122.30 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 87
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.53
LogP ≤ 5	27.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 6-[bis[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]amino]-2-(3-piperidin-1-ylpropyl)hexanoate?

The IUPAC name of [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 6-[bis[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]amino]-2-(3-piperidin-1-ylpropyl)hexanoate (CID 177270108) is [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 6-[bis[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]amino]-2-(3-piperidin-1-ylpropyl)hexanoate.

What is the SMILES notation for [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 6-[bis[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]amino]-2-(3-piperidin-1-ylpropyl)hexanoate?

The canonical SMILES for [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 6-[bis[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]amino]-2-(3-piperidin-1-ylpropyl)hexanoate is CCCCC/C=C/C/C=C/CCCCCCCCC(CCCCCCCC/C=C/C/C=C/CCCCC)OC(=O)C(CCCCN(CCCCCCCC(=O)OC(COCCCCCC)COCCCCCC)CCCCCCCC(=O)OC(COCCCCCC)COCCCCCC)CCCN1CCCCC1.

What is the InChIKey of [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 6-[bis[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]amino]-2-(3-piperidin-1-ylpropyl)hexanoate?

The InChIKey is BCMZQEULEPUJBE-MRHZXZLQSA-N. The full InChI is InChI=1S/C97H182N2O10/c1-7-13-19-25-27-29-31-33-35-37-39-41-43-45-49-56-73-92(74-57-50-46-44-42-40-38-36-34-32-30-28-26-20-14-8-2)109-97(102)91(72-70-82-99-79-63-55-64-80-99)71-60-65-81-98(77-61-53-47-51-58-75-95(100)107-93(87-103-83-66-21-15-9-3)88-104-84-67-22-16-10-4)78-62-54-48-52-59-76-96(101)108-94(89-105-85-68-23-17-11-5)90-106-86-69-24-18-12-6/h27-30,33-36,91-94H,7-26,31-32,37-90H2,1-6H3/b29-27+,30-28+,35-33+,36-34+.

What are the key properties of [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 6-[bis[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]amino]-2-(3-piperidin-1-ylpropyl)hexanoate?

[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 6-[bis[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]amino]-2-(3-piperidin-1-ylpropyl)hexanoate has a molecular weight of 1536.53 g/mol, XLogP of 27.55, 87 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 6-[bis[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]amino]-2-(3-piperidin-1-ylpropyl)hexanoate is sourced from PubChem (CID 177270108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).