7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate

C50H93NO3 — CID 177352986

IUPAC7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC)CCCCCN(CCCCO)CCCCCCCOC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C50H93NO3/c1-6-8-10-12-14-16-19-24-32-47(33-25-20-17-15-13-11-9-7-2)34-26-23-28-40-51(41-29-30-42-52)39-27-21-18-22-31-43-54-50(53)46(5)49-37-35-48(36-38-49)44-45(3)4/h35-38,45-47,52H,6-34,39-44H2,1-5H3
InChIKeyAWTDGFHCDQMIRE-UHFFFAOYSA-N
MW756.30 g/mol
LogP14.80
Rot. Bonds40

About 7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate

7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 177352986) has the molecular formula C50H93NO3 and a molecular weight of 756.30 g/mol. Its IUPAC name is 7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID177352986
Molecular FormulaC50H93NO3
Molecular Weight756.30 g/mol
Exact Mass755.72
IUPAC Name7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC)CCCCCN(CCCCO)CCCCCCCOC(=O)C(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C50H93NO3/c1-6-8-10-12-14-16-19-24-32-47(33-25-20-17-15-13-11-9-7-2)34-26-23-28-40-51(41-29-30-42-52)39-27-21-18-22-31-43-54-50(53)46(5)49-37-35-48(36-38-49)44-45(3)4/h35-38,45-47,52H,6-34,39-44H2,1-5H3
InChIKeyAWTDGFHCDQMIRE-UHFFFAOYSA-N
XLogP14.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.30
LogP ≤ 514.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate with MolForge

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Related Compounds

heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate
CID 177352859
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
1,3-didecoxypropan-2-yl 4-[4-hydroxybutyl-[6-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]hexyl]amino]butanoate
CID 177352921
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
2-(diethylamino)ethyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 135390819
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11727156
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate
CID 176936737
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110

Frequently Asked Questions

What is the IUPAC name of 7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of 7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate (CID 177352986) is 7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for 7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for 7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate is CCCCCCCCCCC(CCCCCCCCCC)CCCCCN(CCCCO)CCCCCCCOC(=O)C(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of 7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is AWTDGFHCDQMIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H93NO3/c1-6-8-10-12-14-16-19-24-32-47(33-25-20-17-15-13-11-9-7-2)34-26-23-28-40-51(41-29-30-42-52)39-27-21-18-22-31-43-54-50(53)46(5)49-37-35-48(36-38-49)44-45(3)4/h35-38,45-47,52H,6-34,39-44H2,1-5H3.
What are the key properties of 7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate?
7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 756.30 g/mol, XLogP of 14.80, 40 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 177352986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).