1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosanedioate

C49H88N2O5 — CID 166667880

IUPAC1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosanedioate
SMILESC=C=C=C=CC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCCC)NC(=O)CN(C)C(C)C
InChIInChI=1S/C49H88N2O5/c1-8-11-24-31-44(6)38-40-55-48(53)36-29-22-18-14-16-20-27-34-46(50-47(52)42-51(7)43(4)5)35-28-21-17-15-19-23-30-37-49(54)56-41-39-45(32-25-12-9-2)33-26-13-10-3/h32,43-46H,2,8,10-11,13-24,26-31,33-42H2,1,3-7H3,(H,50,52)
InChIKeyLAXDNYAJKINYDA-UHFFFAOYSA-N
MW785.25 g/mol
LogP12.76
Rot. Bonds39

About 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosanedioate

1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosanedioate (PubChem CID 166667880) has the molecular formula C49H88N2O5 and a molecular weight of 785.25 g/mol. Its IUPAC name is 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosanedioate.

Molecular Properties

Compound Name1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosanedioate
PubChem CID166667880
Molecular FormulaC49H88N2O5
Molecular Weight785.25 g/mol
Exact Mass784.67
IUPAC Name1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosanedioate
SMILESC=C=C=C=CC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCCC)NC(=O)CN(C)C(C)C
InChIInChI=1S/C49H88N2O5/c1-8-11-24-31-44(6)38-40-55-48(53)36-29-22-18-14-16-20-27-34-46(50-47(52)42-51(7)43(4)5)35-28-21-17-15-19-23-30-37-49(54)56-41-39-45(32-25-12-9-2)33-26-13-10-3/h32,43-46H,2,8,10-11,13-24,26-31,33-42H2,1,3-7H3,(H,50,52)
InChIKeyLAXDNYAJKINYDA-UHFFFAOYSA-N
XLogP12.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.25
LogP ≤ 512.76
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 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosanedioate?
The IUPAC name of 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosanedioate (CID 166667880) is 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosanedioate.
What is the SMILES notation for 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosanedioate?
The canonical SMILES for 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosanedioate is C=C=C=C=CC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCCC)NC(=O)CN(C)C(C)C.
What is the InChIKey of 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosanedioate?
The InChIKey is LAXDNYAJKINYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H88N2O5/c1-8-11-24-31-44(6)38-40-55-48(53)36-29-22-18-14-16-20-27-34-46(50-47(52)42-51(7)43(4)5)35-28-21-17-15-19-23-30-37-49(54)56-41-39-45(32-25-12-9-2)33-26-13-10-3/h32,43-46H,2,8,10-11,13-24,26-31,33-42H2,1,3-7H3,(H,50,52).
What are the key properties of 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosanedioate?
1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosanedioate has a molecular weight of 785.25 g/mol, XLogP of 12.76, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosanedioate is sourced from PubChem (CID 166667880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).