10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate

C60H115N3O3 — CID 171586173

About 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate

10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate (PubChem CID 171586173) has the molecular formula C60H115N3O3 and a molecular weight of 926.60 g/mol. Its IUPAC name is 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate.

Molecular Properties

• Compound Name: 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
• PubChem CID: 171586173
• Molecular Formula: C60H115N3O3
• Molecular Weight: 926.60 g/mol
• Exact Mass: 925.89
• IUPAC Name: 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCN(CCN)CCCCCCCCCC(=O)OCCCCCCCCCCN(CCO)CCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C60H115N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-39-45-52-62(56-51-61)53-46-40-36-31-32-38-44-50-60(65)66-59-49-43-37-30-29-35-42-48-55-63(57-58-64)54-47-41-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,64H,3-10,15-16,21-59,61H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
• InChIKey: JFLBVXBDWRWKJH-MAZCIEHSSA-N
• XLogP: 16.95
• TPSA: 79.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.60
LogP ≤ 5	16.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate?

The IUPAC name of 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate (CID 171586173) is 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate.

What is the SMILES notation for 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate?

The canonical SMILES for 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate is CCCCC/C=C\C/C=C\CCCCCCCCN(CCN)CCCCCCCCCC(=O)OCCCCCCCCCCN(CCO)CCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate?

The InChIKey is JFLBVXBDWRWKJH-MAZCIEHSSA-N. The full InChI is InChI=1S/C60H115N3O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-39-45-52-62(56-51-61)53-46-40-36-31-32-38-44-50-60(65)66-59-49-43-37-30-29-35-42-48-55-63(57-58-64)54-47-41-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,64H,3-10,15-16,21-59,61H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate?

10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate has a molecular weight of 926.60 g/mol, XLogP of 16.95, 55 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-aminoethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate is sourced from PubChem (CID 171586173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).