1-O-(2-ethylbutyl) 19-O-(2-ethylhexyl) 10-[9-(2-ethylhexanoyloxy)nonanoyl-[3-(methylamino)propyl]amino]nonadecanedioate

C54H104N2O7 — CID 171541859

IUPAC1-O-(2-ethylbutyl) 19-O-(2-ethylhexyl) 10-[9-(2-ethylhexanoyloxy)nonanoyl-[3-(methylamino)propyl]amino]nonadecanedioate
SMILESCCCCC(CC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CC)CC)N(CCCNC)C(=O)CCCCCCCCOC(=O)C(CC)CCCC
InChIInChI=1S/C54H104N2O7/c1-8-14-35-48(12-5)46-63-53(59)41-32-26-19-17-23-29-38-50(37-28-22-16-18-25-31-40-52(58)62-45-47(10-3)11-4)56(43-34-42-55-7)51(57)39-30-24-20-21-27-33-44-61-54(60)49(13-6)36-15-9-2/h47-50,55H,8-46H2,1-7H3
InChIKeyUZYGJHSVRKJDJH-UHFFFAOYSA-N
MW893.43 g/mol
LogP14.26
Rot. Bonds47

About 1-O-(2-ethylbutyl) 19-O-(2-ethylhexyl) 10-[9-(2-ethylhexanoyloxy)nonanoyl-[3-(methylamino)propyl]amino]nonadecanedioate

1-O-(2-ethylbutyl) 19-O-(2-ethylhexyl) 10-[9-(2-ethylhexanoyloxy)nonanoyl-[3-(methylamino)propyl]amino]nonadecanedioate (PubChem CID 171541859) has the molecular formula C54H104N2O7 and a molecular weight of 893.43 g/mol. Its IUPAC name is 1-O-(2-ethylbutyl) 19-O-(2-ethylhexyl) 10-[9-(2-ethylhexanoyloxy)nonanoyl-[3-(methylamino)propyl]amino]nonadecanedioate.

Molecular Properties

Compound Name1-O-(2-ethylbutyl) 19-O-(2-ethylhexyl) 10-[9-(2-ethylhexanoyloxy)nonanoyl-[3-(methylamino)propyl]amino]nonadecanedioate
PubChem CID171541859
Molecular FormulaC54H104N2O7
Molecular Weight893.43 g/mol
Exact Mass892.78
IUPAC Name1-O-(2-ethylbutyl) 19-O-(2-ethylhexyl) 10-[9-(2-ethylhexanoyloxy)nonanoyl-[3-(methylamino)propyl]amino]nonadecanedioate
SMILESCCCCC(CC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CC)CC)N(CCCNC)C(=O)CCCCCCCCOC(=O)C(CC)CCCC
InChIInChI=1S/C54H104N2O7/c1-8-14-35-48(12-5)46-63-53(59)41-32-26-19-17-23-29-38-50(37-28-22-16-18-25-31-40-52(58)62-45-47(10-3)11-4)56(43-34-42-55-7)51(57)39-30-24-20-21-27-33-44-61-54(60)49(13-6)36-15-9-2/h47-50,55H,8-46H2,1-7H3
InChIKeyUZYGJHSVRKJDJH-UHFFFAOYSA-N
XLogP14.26
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds47
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.43
LogP ≤ 514.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate
CID 174350889
bis(2-butyloctyl) 10-[decyl-[5-(dibutylamino)pentanoyl]amino]nonadecanedioate
CID 154645653
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973
bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate
CID 154645637
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 157348459
[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate
CID 153294113
bis(2-butyloctyl) 10-[ethyl(heptoxycarbonyl)amino]nonadecanedioate
CID 177101342
2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate
CID 146431090
bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate
CID 146431089
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylbutyl) 19-O-(2-ethylhexyl) 10-[9-(2-ethylhexanoyloxy)nonanoyl-[3-(methylamino)propyl]amino]nonadecanedioate?
The IUPAC name of 1-O-(2-ethylbutyl) 19-O-(2-ethylhexyl) 10-[9-(2-ethylhexanoyloxy)nonanoyl-[3-(methylamino)propyl]amino]nonadecanedioate (CID 171541859) is 1-O-(2-ethylbutyl) 19-O-(2-ethylhexyl) 10-[9-(2-ethylhexanoyloxy)nonanoyl-[3-(methylamino)propyl]amino]nonadecanedioate.
What is the SMILES notation for 1-O-(2-ethylbutyl) 19-O-(2-ethylhexyl) 10-[9-(2-ethylhexanoyloxy)nonanoyl-[3-(methylamino)propyl]amino]nonadecanedioate?
The canonical SMILES for 1-O-(2-ethylbutyl) 19-O-(2-ethylhexyl) 10-[9-(2-ethylhexanoyloxy)nonanoyl-[3-(methylamino)propyl]amino]nonadecanedioate is CCCCC(CC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CC)CC)N(CCCNC)C(=O)CCCCCCCCOC(=O)C(CC)CCCC.
What is the InChIKey of 1-O-(2-ethylbutyl) 19-O-(2-ethylhexyl) 10-[9-(2-ethylhexanoyloxy)nonanoyl-[3-(methylamino)propyl]amino]nonadecanedioate?
The InChIKey is UZYGJHSVRKJDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H104N2O7/c1-8-14-35-48(12-5)46-63-53(59)41-32-26-19-17-23-29-38-50(37-28-22-16-18-25-31-40-52(58)62-45-47(10-3)11-4)56(43-34-42-55-7)51(57)39-30-24-20-21-27-33-44-61-54(60)49(13-6)36-15-9-2/h47-50,55H,8-46H2,1-7H3.
What are the key properties of 1-O-(2-ethylbutyl) 19-O-(2-ethylhexyl) 10-[9-(2-ethylhexanoyloxy)nonanoyl-[3-(methylamino)propyl]amino]nonadecanedioate?
1-O-(2-ethylbutyl) 19-O-(2-ethylhexyl) 10-[9-(2-ethylhexanoyloxy)nonanoyl-[3-(methylamino)propyl]amino]nonadecanedioate has a molecular weight of 893.43 g/mol, XLogP of 14.26, 47 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylbutyl) 19-O-(2-ethylhexyl) 10-[9-(2-ethylhexanoyloxy)nonanoyl-[3-(methylamino)propyl]amino]nonadecanedioate is sourced from PubChem (CID 171541859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).