6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate

C39H77NO5 — CID 177064218

IUPAC6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)CCCCCC)CCCOC
InChIInChI=1S/C39H77NO5/c1-5-8-11-14-15-21-29-37(28-20-12-9-6-2)39(42)45-36-26-19-17-24-32-40(33-27-34-43-4)31-23-16-18-25-35-44-38(41)30-22-13-10-7-3/h37H,5-36H2,1-4H3
InChIKeyMRAFRFZPFHHNPA-UHFFFAOYSA-N
MW640.05 g/mol
LogP10.84
Rot. Bonds36

About 6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate

6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate (PubChem CID 177064218) has the molecular formula C39H77NO5 and a molecular weight of 640.05 g/mol. Its IUPAC name is 6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate
PubChem CID177064218
Molecular FormulaC39H77NO5
Molecular Weight640.05 g/mol
Exact Mass639.58
IUPAC Name6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)CCCCCC)CCCOC
InChIInChI=1S/C39H77NO5/c1-5-8-11-14-15-21-29-37(28-20-12-9-6-2)39(42)45-36-26-19-17-24-32-40(33-27-34-43-4)31-23-16-18-25-35-44-38(41)30-22-13-10-7-3/h37H,5-36H2,1-4H3
InChIKeyMRAFRFZPFHHNPA-UHFFFAOYSA-N
XLogP10.84
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.05
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
6-[6-(2-hexyldecanoyloxy)hexyl-(4-oxo-4-propoxybutyl)amino]hexyl 2-hexyldodecanoate
CID 170022954
6-[4-hydroxybutyl(6-methoxyhexyl)amino]hexyl 2-decyltetradecanoate
CID 166805449
12-[3-hydroxypropyl(12-methoxydodecyl)amino]dodecyl 2-heptyldecanoate
CID 170023165
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 58566875
diheptyl 2-octylhexanedioate
CID 138677081
diheptyl 2-nonylhexanedioate
CID 175119846
dibutyl 2-octyldecanedioate
CID 126512555

Frequently Asked Questions

What is the IUPAC name of 6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate (CID 177064218) is 6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)CCCCCC)CCCOC.
What is the InChIKey of 6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate?
The InChIKey is MRAFRFZPFHHNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77NO5/c1-5-8-11-14-15-21-29-37(28-20-12-9-6-2)39(42)45-36-26-19-17-24-32-40(33-27-34-43-4)31-23-16-18-25-35-44-38(41)30-22-13-10-7-3/h37H,5-36H2,1-4H3.
What are the key properties of 6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate?
6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate has a molecular weight of 640.05 g/mol, XLogP of 10.84, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-heptanoyloxyhexyl(3-methoxypropyl)amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 177064218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).