[7-[[3-(dibutylamino)propylamino]methyl]-11-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-6-hydroxyundecyl] (9Z,12Z)-heptadeca-9,12-dienoate

C57H106N2O5 — CID 170187415

About [7-[[3-(dibutylamino)propylamino]methyl]-11-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-6-hydroxyundecyl] (9Z,12Z)-heptadeca-9,12-dienoate

[7-[[3-(dibutylamino)propylamino]methyl]-11-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-6-hydroxyundecyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 170187415) has the molecular formula C57H106N2O5 and a molecular weight of 899.48 g/mol. Its IUPAC name is [7-[[3-(dibutylamino)propylamino]methyl]-11-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-6-hydroxyundecyl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [7-[[3-(dibutylamino)propylamino]methyl]-11-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-6-hydroxyundecyl] (9Z,12Z)-heptadeca-9,12-dienoate
• PubChem CID: 170187415
• Molecular Formula: C57H106N2O5
• Molecular Weight: 899.48 g/mol
• Exact Mass: 898.81
• IUPAC Name: [7-[[3-(dibutylamino)propylamino]methyl]-11-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-6-hydroxyundecyl] (9Z,12Z)-heptadeca-9,12-dienoate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCC(O)C(CCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCC)CNCCCN(CCCC)CCCC
• InChI: InChI=1S/C57H106N2O5/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-37-45-56(61)63-51-40-35-36-44-55(60)54(53-58-47-42-50-59(48-11-7-3)49-12-8-4)43-39-41-52-64-57(62)46-38-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h15-18,21-24,54-55,58,60H,5-14,19-20,25-53H2,1-4H3/b17-15-,18-16-,23-21-,24-22-
• InChIKey: NFWCFWMFNKXGBW-MLLZQYMOSA-N
• XLogP: 15.51
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 50
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.48
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [7-[[3-(dibutylamino)propylamino]methyl]-11-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-6-hydroxyundecyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The IUPAC name of [7-[[3-(dibutylamino)propylamino]methyl]-11-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-6-hydroxyundecyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 170187415) is [7-[[3-(dibutylamino)propylamino]methyl]-11-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-6-hydroxyundecyl] (9Z,12Z)-heptadeca-9,12-dienoate.

What is the SMILES notation for [7-[[3-(dibutylamino)propylamino]methyl]-11-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-6-hydroxyundecyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The canonical SMILES for [7-[[3-(dibutylamino)propylamino]methyl]-11-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-6-hydroxyundecyl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCC(O)C(CCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCC)CNCCCN(CCCC)CCCC.

What is the InChIKey of [7-[[3-(dibutylamino)propylamino]methyl]-11-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-6-hydroxyundecyl] (9Z,12Z)-heptadeca-9,12-dienoate?

The InChIKey is NFWCFWMFNKXGBW-MLLZQYMOSA-N. The full InChI is InChI=1S/C57H106N2O5/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-37-45-56(61)63-51-40-35-36-44-55(60)54(53-58-47-42-50-59(48-11-7-3)49-12-8-4)43-39-41-52-64-57(62)46-38-34-32-30-28-26-24-22-20-18-16-14-10-6-2/h15-18,21-24,54-55,58,60H,5-14,19-20,25-53H2,1-4H3/b17-15-,18-16-,23-21-,24-22-.

What are the key properties of [7-[[3-(dibutylamino)propylamino]methyl]-11-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-6-hydroxyundecyl] (9Z,12Z)-heptadeca-9,12-dienoate?

[7-[[3-(dibutylamino)propylamino]methyl]-11-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-6-hydroxyundecyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 899.48 g/mol, XLogP of 15.51, 50 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[3-(dibutylamino)propylamino]methyl]-11-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-6-hydroxyundecyl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 170187415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).