1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate

C36H71IN2O4 — CID 155720144

IUPAC1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate
SMILESCCCCCCCCN(C)C(=O)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCC)CCCCCI
InChIInChI=1S/C36H71IN2O4/c1-4-6-8-9-12-21-29-38(3)35(41)26-18-15-23-31-39(32-33-40)30-22-13-10-11-19-27-36(42)43-34(24-16-7-5-2)25-17-14-20-28-37/h34,40H,4-33H2,1-3H3
InChIKeyKPOOLQWYLQNZEK-UHFFFAOYSA-N
MW722.88 g/mol
LogP9.49
Rot. Bonds33

About 1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate

1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate (PubChem CID 155720144) has the molecular formula C36H71IN2O4 and a molecular weight of 722.88 g/mol. Its IUPAC name is 1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate.

Molecular Properties

Compound Name1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate
PubChem CID155720144
Molecular FormulaC36H71IN2O4
Molecular Weight722.88 g/mol
Exact Mass722.45
IUPAC Name1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate
SMILESCCCCCCCCN(C)C(=O)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCC)CCCCCI
InChIInChI=1S/C36H71IN2O4/c1-4-6-8-9-12-21-29-38(3)35(41)26-18-15-23-31-39(32-33-40)30-22-13-10-11-19-27-36(42)43-34(24-16-7-5-2)25-17-14-20-28-37/h34,40H,4-33H2,1-3H3
InChIKeyKPOOLQWYLQNZEK-UHFFFAOYSA-N
XLogP9.49
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.88
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate with MolForge

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Related Compounds

hexadecan-8-yl 8-[[8-[hexyl(methyl)amino]-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155278526
heptadecan-9-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;tridecan-7-yl 10-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]decanoate
CID 161496164
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
heptadecan-9-yl 8-[2-hydroxyethyl-[8-[methyl(octyl)amino]-8-oxooctyl]amino]octanoate;nonyl 8-[[8-(dioctylamino)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 167695416
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718

Frequently Asked Questions

What is the IUPAC name of 1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate?
The IUPAC name of 1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate (CID 155720144) is 1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate.
What is the SMILES notation for 1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate?
The canonical SMILES for 1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate is CCCCCCCCN(C)C(=O)CCCCCN(CCO)CCCCCCCC(=O)OC(CCCCC)CCCCCI.
What is the InChIKey of 1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate?
The InChIKey is KPOOLQWYLQNZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71IN2O4/c1-4-6-8-9-12-21-29-38(3)35(41)26-18-15-23-31-39(32-33-40)30-22-13-10-11-19-27-36(42)43-34(24-16-7-5-2)25-17-14-20-28-37/h34,40H,4-33H2,1-3H3.
What are the key properties of 1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate?
1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate has a molecular weight of 722.88 g/mol, XLogP of 9.49, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodoundecan-6-yl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate is sourced from PubChem (CID 155720144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).