(11Z,14Z)-N-[4-(dimethylamino)butylcarbamoyl]-N-(3-hydroxypropyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide

C48H89N3O3 — CID 177188851

About (11Z,14Z)-N-[4-(dimethylamino)butylcarbamoyl]-N-(3-hydroxypropyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide

(11Z,14Z)-N-[4-(dimethylamino)butylcarbamoyl]-N-(3-hydroxypropyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide (PubChem CID 177188851) has the molecular formula C48H89N3O3 and a molecular weight of 756.26 g/mol. Its IUPAC name is (11Z,14Z)-N-[4-(dimethylamino)butylcarbamoyl]-N-(3-hydroxypropyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide.

Molecular Properties

• Compound Name: (11Z,14Z)-N-[4-(dimethylamino)butylcarbamoyl]-N-(3-hydroxypropyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide
• PubChem CID: 177188851
• Molecular Formula: C48H89N3O3
• Molecular Weight: 756.26 g/mol
• Exact Mass: 755.69
• IUPAC Name: (11Z,14Z)-N-[4-(dimethylamino)butylcarbamoyl]-N-(3-hydroxypropyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)N(CCCO)C(=O)NCCCCN(C)C
• InChI: InChI=1S/C48H89N3O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-46(47(53)51(44-39-45-52)48(54)49-42-37-38-43-50(3)4)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,46,52H,5-12,17-18,23-45H2,1-4H3,(H,49,54)/b15-13-,16-14-,21-19-,22-20-
• InChIKey: QOZMJASXQCKUEP-KWXKLSQISA-N
• XLogP: 13.27
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.26
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	2
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 (11Z,14Z)-N-[4-(dimethylamino)butylcarbamoyl]-N-(3-hydroxypropyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide?

The IUPAC name of (11Z,14Z)-N-[4-(dimethylamino)butylcarbamoyl]-N-(3-hydroxypropyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide (CID 177188851) is (11Z,14Z)-N-[4-(dimethylamino)butylcarbamoyl]-N-(3-hydroxypropyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide.

What is the SMILES notation for (11Z,14Z)-N-[4-(dimethylamino)butylcarbamoyl]-N-(3-hydroxypropyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide?

The canonical SMILES for (11Z,14Z)-N-[4-(dimethylamino)butylcarbamoyl]-N-(3-hydroxypropyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)N(CCCO)C(=O)NCCCCN(C)C.

What is the InChIKey of (11Z,14Z)-N-[4-(dimethylamino)butylcarbamoyl]-N-(3-hydroxypropyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide?

The InChIKey is QOZMJASXQCKUEP-KWXKLSQISA-N. The full InChI is InChI=1S/C48H89N3O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-46(47(53)51(44-39-45-52)48(54)49-42-37-38-43-50(3)4)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,46,52H,5-12,17-18,23-45H2,1-4H3,(H,49,54)/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of (11Z,14Z)-N-[4-(dimethylamino)butylcarbamoyl]-N-(3-hydroxypropyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide?

(11Z,14Z)-N-[4-(dimethylamino)butylcarbamoyl]-N-(3-hydroxypropyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide has a molecular weight of 756.26 g/mol, XLogP of 13.27, 39 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z,14Z)-N-[4-(dimethylamino)butylcarbamoyl]-N-(3-hydroxypropyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienamide is sourced from PubChem (CID 177188851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).