[11-[4-(dimethylamino)butanoylamino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate

C49H88N2O5 — CID 166667917

IUPAC[11-[4-(dimethylamino)butanoylamino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate
SMILESC=C=C=C=CC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCCC)NC(=O)CCCN(C)C
InChIInChI=1S/C49H88N2O5/c1-7-10-25-33-44(4)42-48(53)55-40-30-23-19-15-13-17-21-28-36-46(50-47(52)38-32-39-51(5)6)37-29-22-18-14-16-20-24-31-41-56-49(54)43-45(34-26-11-8-2)35-27-12-9-3/h34,44-46H,2,7,9-10,12-25,27-33,35-43H2,1,3-6H3,(H,50,52)
InChIKeyLRPCPBANSDTOFB-UHFFFAOYSA-N
MW785.25 g/mol
LogP12.77
Rot. Bonds40

About [11-[4-(dimethylamino)butanoylamino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate

[11-[4-(dimethylamino)butanoylamino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate (PubChem CID 166667917) has the molecular formula C49H88N2O5 and a molecular weight of 785.25 g/mol. Its IUPAC name is [11-[4-(dimethylamino)butanoylamino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate.

Molecular Properties

Compound Name[11-[4-(dimethylamino)butanoylamino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate
PubChem CID166667917
Molecular FormulaC49H88N2O5
Molecular Weight785.25 g/mol
Exact Mass784.67
IUPAC Name[11-[4-(dimethylamino)butanoylamino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate
SMILESC=C=C=C=CC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCCC)NC(=O)CCCN(C)C
InChIInChI=1S/C49H88N2O5/c1-7-10-25-33-44(4)42-48(53)55-40-30-23-19-15-13-17-21-28-36-46(50-47(52)38-32-39-51(5)6)37-29-22-18-14-16-20-24-31-41-56-49(54)43-45(34-26-11-8-2)35-27-12-9-3/h34,44-46H,2,7,9-10,12-25,27-33,35-43H2,1,3-6H3,(H,50,52)
InChIKeyLRPCPBANSDTOFB-UHFFFAOYSA-N
XLogP12.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.25
LogP ≤ 512.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [11-[4-(dimethylamino)butanoylamino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate?
The IUPAC name of [11-[4-(dimethylamino)butanoylamino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate (CID 166667917) is [11-[4-(dimethylamino)butanoylamino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate.
What is the SMILES notation for [11-[4-(dimethylamino)butanoylamino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate?
The canonical SMILES for [11-[4-(dimethylamino)butanoylamino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate is C=C=C=C=CC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCCC)NC(=O)CCCN(C)C.
What is the InChIKey of [11-[4-(dimethylamino)butanoylamino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate?
The InChIKey is LRPCPBANSDTOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H88N2O5/c1-7-10-25-33-44(4)42-48(53)55-40-30-23-19-15-13-17-21-28-36-46(50-47(52)38-32-39-51(5)6)37-29-22-18-14-16-20-24-31-41-56-49(54)43-45(34-26-11-8-2)35-27-12-9-3/h34,44-46H,2,7,9-10,12-25,27-33,35-43H2,1,3-6H3,(H,50,52).
What are the key properties of [11-[4-(dimethylamino)butanoylamino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate?
[11-[4-(dimethylamino)butanoylamino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate has a molecular weight of 785.25 g/mol, XLogP of 12.77, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[4-(dimethylamino)butanoylamino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate is sourced from PubChem (CID 166667917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).