8-[2-(dimethylamino)ethyl-(8-methoxyoctyl)amino]octyl 2-ethylhexanoate

C29H60N2O3 — CID 177144109

IUPAC8-[2-(dimethylamino)ethyl-(8-methoxyoctyl)amino]octyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCCCCCCCCN(CCCCCCCCOC)CCN(C)C
InChIInChI=1S/C29H60N2O3/c1-6-8-21-28(7-2)29(32)34-27-20-16-12-10-14-18-23-31(25-24-30(3)4)22-17-13-9-11-15-19-26-33-5/h28H,6-27H2,1-5H3
InChIKeyGSNDKIFNOCWKSV-UHFFFAOYSA-N
MW484.81 g/mol
LogP6.94
Rot. Bonds26

About 8-[2-(dimethylamino)ethyl-(8-methoxyoctyl)amino]octyl 2-ethylhexanoate

8-[2-(dimethylamino)ethyl-(8-methoxyoctyl)amino]octyl 2-ethylhexanoate (PubChem CID 177144109) has the molecular formula C29H60N2O3 and a molecular weight of 484.81 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethyl-(8-methoxyoctyl)amino]octyl 2-ethylhexanoate.

Molecular Properties

Compound Name8-[2-(dimethylamino)ethyl-(8-methoxyoctyl)amino]octyl 2-ethylhexanoate
PubChem CID177144109
Molecular FormulaC29H60N2O3
Molecular Weight484.81 g/mol
Exact Mass484.46
IUPAC Name8-[2-(dimethylamino)ethyl-(8-methoxyoctyl)amino]octyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCCCCCCCCN(CCCCCCCCOC)CCN(C)C
InChIInChI=1S/C29H60N2O3/c1-6-8-21-28(7-2)29(32)34-27-20-16-12-10-14-18-23-31(25-24-30(3)4)22-17-13-9-11-15-19-26-33-5/h28H,6-27H2,1-5H3
InChIKeyGSNDKIFNOCWKSV-UHFFFAOYSA-N
XLogP6.94
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
CID 170023165
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667
9-[9-(3-ethylhept-1-en-2-yloxy)nonyl-(4-hydroxybutyl)amino]nonyl 2-ethylhexanoate
CID 170567551
6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate
CID 177064218
6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate
CID 168892132
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
7-[2-[7-(2-hexyldecanoyloxy)heptyl-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]heptyl 2-hexyldecanoate
CID 172572343
hexadecyl 2-ethyldecanoate
CID 22665192
decyl 2-ethyldecanoate
CID 22665194
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302

Frequently Asked Questions

What is the IUPAC name of 8-[2-(dimethylamino)ethyl-(8-methoxyoctyl)amino]octyl 2-ethylhexanoate?
The IUPAC name of 8-[2-(dimethylamino)ethyl-(8-methoxyoctyl)amino]octyl 2-ethylhexanoate (CID 177144109) is 8-[2-(dimethylamino)ethyl-(8-methoxyoctyl)amino]octyl 2-ethylhexanoate.
What is the SMILES notation for 8-[2-(dimethylamino)ethyl-(8-methoxyoctyl)amino]octyl 2-ethylhexanoate?
The canonical SMILES for 8-[2-(dimethylamino)ethyl-(8-methoxyoctyl)amino]octyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCCCCCCCCN(CCCCCCCCOC)CCN(C)C.
What is the InChIKey of 8-[2-(dimethylamino)ethyl-(8-methoxyoctyl)amino]octyl 2-ethylhexanoate?
The InChIKey is GSNDKIFNOCWKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N2O3/c1-6-8-21-28(7-2)29(32)34-27-20-16-12-10-14-18-23-31(25-24-30(3)4)22-17-13-9-11-15-19-26-33-5/h28H,6-27H2,1-5H3.
What are the key properties of 8-[2-(dimethylamino)ethyl-(8-methoxyoctyl)amino]octyl 2-ethylhexanoate?
8-[2-(dimethylamino)ethyl-(8-methoxyoctyl)amino]octyl 2-ethylhexanoate has a molecular weight of 484.81 g/mol, XLogP of 6.94, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(dimethylamino)ethyl-(8-methoxyoctyl)amino]octyl 2-ethylhexanoate is sourced from PubChem (CID 177144109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).