2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate

C44H87N3O6 — CID 176872718

IUPAC2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCC)C(=O)C(CCCCN)NCCO
InChIInChI=1S/C44H87N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-42(49)52-39-36-47(44(51)41(46-35-38-48)31-29-30-34-45)37-40-53-43(50)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41,46,48H,3-40,45H2,1-2H3
InChIKeyFOTCFWDTXZDMQY-UHFFFAOYSA-N
MW754.19 g/mol
LogP9.94
Rot. Bonds42

About 2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate

2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate (PubChem CID 176872718) has the molecular formula C44H87N3O6 and a molecular weight of 754.19 g/mol. Its IUPAC name is 2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate.

Molecular Properties

Compound Name2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate
PubChem CID176872718
Molecular FormulaC44H87N3O6
Molecular Weight754.19 g/mol
Exact Mass753.66
IUPAC Name2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCC)C(=O)C(CCCCN)NCCO
InChIInChI=1S/C44H87N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-42(49)52-39-36-47(44(51)41(46-35-38-48)31-29-30-34-45)37-40-53-43(50)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41,46,48H,3-40,45H2,1-2H3
InChIKeyFOTCFWDTXZDMQY-UHFFFAOYSA-N
XLogP9.94
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.19
LogP ≤ 59.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate with MolForge

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Related Compounds

2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate
CID 176872774
2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate
CID 176872803
2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 176872784
3-heptyldecyl 8-aminooctanoate
CID 169107618
hexyl 6,11-diaminoundecanoate
CID 175415498
4-aminobutyl decanoate
CID 57039982
pentyl 7-aminoheptanoate
CID 61304511
4-aminobutyl octadecanoate
CID 57169146
butyl 7-aminoheptanoate
CID 20502898
dodecyl 6-(5-aminopentylamino)hexanoate
CID 58105631
decan-1-amine;hydroxymethyl docosanoate
CID 159628132
dioctyl 2-methylnonadecanedioate
CID 87117577

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate?
The IUPAC name of 2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate (CID 176872718) is 2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate.
What is the SMILES notation for 2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate?
The canonical SMILES for 2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCC)C(=O)C(CCCCN)NCCO.
What is the InChIKey of 2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate?
The InChIKey is FOTCFWDTXZDMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-42(49)52-39-36-47(44(51)41(46-35-38-48)31-29-30-34-45)37-40-53-43(50)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41,46,48H,3-40,45H2,1-2H3.
What are the key properties of 2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate?
2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate has a molecular weight of 754.19 g/mol, XLogP of 9.94, 42 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-(2-hydroxyethylamino)hexanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate is sourced from PubChem (CID 176872718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).