[(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 1,3-dimethylpiperidine-4-carboxylate

C50H90N2O3 — CID 178089983

About [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 1,3-dimethylpiperidine-4-carboxylate

[(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 1,3-dimethylpiperidine-4-carboxylate (PubChem CID 178089983) has the molecular formula C50H90N2O3 and a molecular weight of 767.28 g/mol. Its IUPAC name is [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 1,3-dimethylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 1,3-dimethylpiperidine-4-carboxylate
• PubChem CID: 178089983
• Molecular Formula: C50H90N2O3
• Molecular Weight: 767.28 g/mol
• Exact Mass: 766.70
• IUPAC Name: [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 1,3-dimethylpiperidine-4-carboxylate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)(OC(=O)C1CCN(C)CC1C)C(=O)NCCCC
• InChI: InChI=1S/C50H90N2O3/c1-6-9-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-50(49(54)51-43-11-8-3,55-48(53)47-40-44-52(5)45-46(47)4)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-10-7-2/h16-19,22-25,46-47H,6-15,20-21,26-45H2,1-5H3,(H,51,54)/b18-16-,19-17-,24-22-,25-23-
• InChIKey: VHCLOFIGHQPAQZ-HBZIWDQGSA-N
• XLogP: 14.18
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.28
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 1,3-dimethylpiperidine-4-carboxylate?

The IUPAC name of [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 1,3-dimethylpiperidine-4-carboxylate (CID 178089983) is [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 1,3-dimethylpiperidine-4-carboxylate.

What is the SMILES notation for [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 1,3-dimethylpiperidine-4-carboxylate?

The canonical SMILES for [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 1,3-dimethylpiperidine-4-carboxylate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)(OC(=O)C1CCN(C)CC1C)C(=O)NCCCC.

What is the InChIKey of [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 1,3-dimethylpiperidine-4-carboxylate?

The InChIKey is VHCLOFIGHQPAQZ-HBZIWDQGSA-N. The full InChI is InChI=1S/C50H90N2O3/c1-6-9-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41-50(49(54)51-43-11-8-3,55-48(53)47-40-44-52(5)45-46(47)4)42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-10-7-2/h16-19,22-25,46-47H,6-15,20-21,26-45H2,1-5H3,(H,51,54)/b18-16-,19-17-,24-22-,25-23-.

What are the key properties of [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 1,3-dimethylpiperidine-4-carboxylate?

[(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 1,3-dimethylpiperidine-4-carboxylate has a molecular weight of 767.28 g/mol, XLogP of 14.18, 36 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 1,3-dimethylpiperidine-4-carboxylate is sourced from PubChem (CID 178089983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).