6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate

C28H58N2O2 — CID 163299451

IUPAC6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CC)CCCCN
InChIInChI=1S/C28H58N2O2/c1-4-7-9-11-12-16-22-27(21-15-10-8-5-2)28(31)32-26-20-14-13-18-24-30(6-3)25-19-17-23-29/h27H,4-26,29H2,1-3H3
InChIKeyQPWFSSJWRYYVBW-UHFFFAOYSA-N
MW454.78 g/mol
LogP7.49
Rot. Bonds25

About 6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate

6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate (PubChem CID 163299451) has the molecular formula C28H58N2O2 and a molecular weight of 454.78 g/mol. Its IUPAC name is 6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate
PubChem CID163299451
Molecular FormulaC28H58N2O2
Molecular Weight454.78 g/mol
Exact Mass454.45
IUPAC Name6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CC)CCCCN
InChIInChI=1S/C28H58N2O2/c1-4-7-9-11-12-16-22-27(21-15-10-8-5-2)28(31)32-26-20-14-13-18-24-30(6-3)25-19-17-23-29/h27H,4-26,29H2,1-3H3
InChIKeyQPWFSSJWRYYVBW-UHFFFAOYSA-N
XLogP7.49
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.78
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate
CID 176680676
5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate
CID 170383491
6-aminohexyl 2-hexyloctanoate
CID 176644793
4-aminobutyl 2-hexyldecanoate
CID 171487520
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667

Frequently Asked Questions

What is the IUPAC name of 6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate (CID 163299451) is 6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CC)CCCCN.
What is the InChIKey of 6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate?
The InChIKey is QPWFSSJWRYYVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N2O2/c1-4-7-9-11-12-16-22-27(21-15-10-8-5-2)28(31)32-26-20-14-13-18-24-30(6-3)25-19-17-23-29/h27H,4-26,29H2,1-3H3.
What are the key properties of 6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate?
6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate has a molecular weight of 454.78 g/mol, XLogP of 7.49, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 163299451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).