ethyl 9-[3-(dimethylamino)propyl-[(2Z,21Z)-tetracosa-2,21-dien-12-yl]amino]-9-oxononanoate

C40H76N2O3 — CID 156751213

About ethyl 9-[3-(dimethylamino)propyl-[(2Z,21Z)-tetracosa-2,21-dien-12-yl]amino]-9-oxononanoate

ethyl 9-[3-(dimethylamino)propyl-[(2Z,21Z)-tetracosa-2,21-dien-12-yl]amino]-9-oxononanoate (PubChem CID 156751213) has the molecular formula C40H76N2O3 and a molecular weight of 633.06 g/mol. Its IUPAC name is ethyl 9-[3-(dimethylamino)propyl-[(2Z,21Z)-tetracosa-2,21-dien-12-yl]amino]-9-oxononanoate.

Molecular Properties

• Compound Name: ethyl 9-[3-(dimethylamino)propyl-[(2Z,21Z)-tetracosa-2,21-dien-12-yl]amino]-9-oxononanoate
• PubChem CID: 156751213
• Molecular Formula: C40H76N2O3
• Molecular Weight: 633.06 g/mol
• Exact Mass: 632.59
• IUPAC Name: ethyl 9-[3-(dimethylamino)propyl-[(2Z,21Z)-tetracosa-2,21-dien-12-yl]amino]-9-oxononanoate
• SMILES: C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CC)N(CCCN(C)C)C(=O)CCCCCCCC(=O)OCC
• InChI: InChI=1S/C40H76N2O3/c1-6-9-11-13-15-17-19-21-24-28-33-38(32-27-23-20-18-16-14-12-10-7-2)42(37-31-36-41(4)5)39(43)34-29-25-22-26-30-35-40(44)45-8-3/h7,9-11,38H,6,8,12-37H2,1-5H3/b10-7-,11-9-
• InChIKey: YGDYESIUHCJGSP-HDEMWOFXSA-N
• XLogP: 11.21
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 33
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.06
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
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 ethyl 9-[3-(dimethylamino)propyl-[(2Z,21Z)-tetracosa-2,21-dien-12-yl]amino]-9-oxononanoate?

The IUPAC name of ethyl 9-[3-(dimethylamino)propyl-[(2Z,21Z)-tetracosa-2,21-dien-12-yl]amino]-9-oxononanoate (CID 156751213) is ethyl 9-[3-(dimethylamino)propyl-[(2Z,21Z)-tetracosa-2,21-dien-12-yl]amino]-9-oxononanoate.

What is the SMILES notation for ethyl 9-[3-(dimethylamino)propyl-[(2Z,21Z)-tetracosa-2,21-dien-12-yl]amino]-9-oxononanoate?

The canonical SMILES for ethyl 9-[3-(dimethylamino)propyl-[(2Z,21Z)-tetracosa-2,21-dien-12-yl]amino]-9-oxononanoate is C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CC)N(CCCN(C)C)C(=O)CCCCCCCC(=O)OCC.

What is the InChIKey of ethyl 9-[3-(dimethylamino)propyl-[(2Z,21Z)-tetracosa-2,21-dien-12-yl]amino]-9-oxononanoate?

The InChIKey is YGDYESIUHCJGSP-HDEMWOFXSA-N. The full InChI is InChI=1S/C40H76N2O3/c1-6-9-11-13-15-17-19-21-24-28-33-38(32-27-23-20-18-16-14-12-10-7-2)42(37-31-36-41(4)5)39(43)34-29-25-22-26-30-35-40(44)45-8-3/h7,9-11,38H,6,8,12-37H2,1-5H3/b10-7-,11-9-.

What are the key properties of ethyl 9-[3-(dimethylamino)propyl-[(2Z,21Z)-tetracosa-2,21-dien-12-yl]amino]-9-oxononanoate?

ethyl 9-[3-(dimethylamino)propyl-[(2Z,21Z)-tetracosa-2,21-dien-12-yl]amino]-9-oxononanoate has a molecular weight of 633.06 g/mol, XLogP of 11.21, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 9-[3-(dimethylamino)propyl-[(2Z,21Z)-tetracosa-2,21-dien-12-yl]amino]-9-oxononanoate is sourced from PubChem (CID 156751213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).