3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate

C57H110N2O5 — CID 169107689

IUPAC3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate
SMILESCCCCCCCCCCC(CCCCC=CC(=O)OCCC(CCCCC)CCCCC)N(CCCN(C)C)C(=O)CCCCCCC(=O)OCCC(CCCCC)CCCCC
InChIInChI=1S/C57H110N2O5/c1-8-13-18-19-20-21-22-31-41-54(42-32-23-25-34-44-56(61)63-50-46-52(37-27-14-9-2)38-28-15-10-3)59(49-36-48-58(6)7)55(60)43-33-24-26-35-45-57(62)64-51-47-53(39-29-16-11-4)40-30-17-12-5/h34,44,52-54H,8-33,35-43,45-51H2,1-7H3
InChIKeyNTIPQVCWLCKJKH-UHFFFAOYSA-N
MW903.52 g/mol
LogP16.54
Rot. Bonds49

About 3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate

3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate (PubChem CID 169107689) has the molecular formula C57H110N2O5 and a molecular weight of 903.52 g/mol. Its IUPAC name is 3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate.

Molecular Properties

Compound Name3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate
PubChem CID169107689
Molecular FormulaC57H110N2O5
Molecular Weight903.52 g/mol
Exact Mass902.84
IUPAC Name3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate
SMILESCCCCCCCCCCC(CCCCC=CC(=O)OCCC(CCCCC)CCCCC)N(CCCN(C)C)C(=O)CCCCCCC(=O)OCCC(CCCCC)CCCCC
InChIInChI=1S/C57H110N2O5/c1-8-13-18-19-20-21-22-31-41-54(42-32-23-25-34-44-56(61)63-50-46-52(37-27-14-9-2)38-28-15-10-3)59(49-36-48-58(6)7)55(60)43-33-24-26-35-45-57(62)64-51-47-53(39-29-16-11-4)40-30-17-12-5/h34,44,52-54H,8-33,35-43,45-51H2,1-7H3
InChIKeyNTIPQVCWLCKJKH-UHFFFAOYSA-N
XLogP16.54
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.52
LogP ≤ 516.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate with MolForge

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Related Compounds

2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate
CID 169107790
3-hexylnonyl 8-[[(Z)-dec-3-enoxy]-[5-(dimethylamino)pentanoyl]amino]octadecanoate
CID 169107812
3-pentyloctyl (20Z,23Z)-10-[3-(dimethylamino)propyl]nonacosa-20,23-dienoate
CID 151312855
1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
CID 177273428
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
N-[3-(dimethylamino)propyl]-N-[(6Z,9Z,31Z)-heptatriaconta-6,9,31-trien-19-yl]nonanamide
CID 146552015
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973
ethyl 9-[3-(dimethylamino)propyl-[(2Z,21Z)-tetracosa-2,21-dien-12-yl]amino]-9-oxononanoate
CID 156751213
1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
CID 146326022
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896

Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate?
The IUPAC name of 3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate (CID 169107689) is 3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate.
What is the SMILES notation for 3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate?
The canonical SMILES for 3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate is CCCCCCCCCCC(CCCCC=CC(=O)OCCC(CCCCC)CCCCC)N(CCCN(C)C)C(=O)CCCCCCC(=O)OCCC(CCCCC)CCCCC.
What is the InChIKey of 3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate?
The InChIKey is NTIPQVCWLCKJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H110N2O5/c1-8-13-18-19-20-21-22-31-41-54(42-32-23-25-34-44-56(61)63-50-46-52(37-27-14-9-2)38-28-15-10-3)59(49-36-48-58(6)7)55(60)43-33-24-26-35-45-57(62)64-51-47-53(39-29-16-11-4)40-30-17-12-5/h34,44,52-54H,8-33,35-43,45-51H2,1-7H3.
What are the key properties of 3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate?
3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate has a molecular weight of 903.52 g/mol, XLogP of 16.54, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadec-2-enoate is sourced from PubChem (CID 169107689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).