heptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate

C49H96F2N2O3 — CID 169107752

IUPACheptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate
SMILESCCCCCCCCCCN(C(=O)CCCN(C)C)C(CCCCCCCCC)CCCCC(F)(F)C(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C49H96F2N2O3/c1-7-11-15-19-23-25-29-35-44-53(47(54)41-36-43-52(5)6)45(37-30-26-24-20-16-12-8-2)38-33-34-42-49(50,51)48(55)56-46(39-31-27-21-17-13-9-3)40-32-28-22-18-14-10-4/h45-46H,7-44H2,1-6H3
InChIKeyGLSOTUUYRAFBCH-UHFFFAOYSA-N
MW799.31 g/mol
LogP15.42
Rot. Bonds43

About heptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate

heptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate (PubChem CID 169107752) has the molecular formula C49H96F2N2O3 and a molecular weight of 799.31 g/mol. Its IUPAC name is heptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate
PubChem CID169107752
Molecular FormulaC49H96F2N2O3
Molecular Weight799.31 g/mol
Exact Mass798.74
IUPAC Nameheptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate
SMILESCCCCCCCCCCN(C(=O)CCCN(C)C)C(CCCCCCCCC)CCCCC(F)(F)C(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C49H96F2N2O3/c1-7-11-15-19-23-25-29-35-44-53(47(54)41-36-43-52(5)6)45(37-30-26-24-20-16-12-8-2)38-33-34-42-49(50,51)48(55)56-46(39-31-27-21-17-13-9-3)40-32-28-22-18-14-10-4/h45-46H,7-44H2,1-6H3
InChIKeyGLSOTUUYRAFBCH-UHFFFAOYSA-N
XLogP15.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.31
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
CID 146326022
tridecan-7-yl 2,2-difluoro-9-methyloctadecanoate
CID 169107800
undecan-6-yl (9R)-2,2-difluoro-9-methyloctadecanoate
CID 170089364
8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate
CID 176802565
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
heptadecan-9-yl 2,2-difluoro-8-methylsulfanyloctanoate
CID 170089677
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973
decan-4-yl 4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propan-2-yl-[4-(dimethylamino)butyl]amino]-4-oxobutanoate
CID 176802563
3-[decanoyl-[3-(dimethylamino)propyl]amino]dodecanoic acid
CID 169107453
10-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(10-decan-4-yloxy-10-oxodecanoyl)oxypropyl] decanedioate
CID 170657171

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate?
The IUPAC name of heptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate (CID 169107752) is heptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate.
What is the SMILES notation for heptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate?
The canonical SMILES for heptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate is CCCCCCCCCCN(C(=O)CCCN(C)C)C(CCCCCCCCC)CCCCC(F)(F)C(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate?
The InChIKey is GLSOTUUYRAFBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96F2N2O3/c1-7-11-15-19-23-25-29-35-44-53(47(54)41-36-43-52(5)6)45(37-30-26-24-20-16-12-8-2)38-33-34-42-49(50,51)48(55)56-46(39-31-27-21-17-13-9-3)40-32-28-22-18-14-10-4/h45-46H,7-44H2,1-6H3.
What are the key properties of heptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate?
heptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate has a molecular weight of 799.31 g/mol, XLogP of 15.42, 43 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 7-[decyl-[4-(dimethylamino)butanoyl]amino]-2,2-difluorohexadecanoate is sourced from PubChem (CID 169107752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).