1-O-(2-butylheptyl) 19-O-(2-propylhexyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate

C55H105FN2O5 — CID 177078521

IUPAC1-O-(2-butylheptyl) 19-O-(2-propylhexyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
SMILESCCCCCCCC(F)C(=O)N(CCCN1CCCC1)C(CCCCCCCCC(=O)OCC(CCC)CCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCC
InChIInChI=1S/C55H105FN2O5/c1-6-11-15-20-28-40-52(56)55(61)58(46-33-45-57-43-31-32-44-57)51(38-26-21-16-18-23-29-41-53(59)62-47-49(34-10-5)35-13-8-3)39-27-22-17-19-24-30-42-54(60)63-48-50(36-14-9-4)37-25-12-7-2/h49-52H,6-48H2,1-5H3
InChIKeyVVWZKNUOWALRFR-UHFFFAOYSA-N
MW893.45 g/mol
LogP15.69
Rot. Bonds46

About 1-O-(2-butylheptyl) 19-O-(2-propylhexyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate

1-O-(2-butylheptyl) 19-O-(2-propylhexyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate (PubChem CID 177078521) has the molecular formula C55H105FN2O5 and a molecular weight of 893.45 g/mol. Its IUPAC name is 1-O-(2-butylheptyl) 19-O-(2-propylhexyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate.

Molecular Properties

Compound Name1-O-(2-butylheptyl) 19-O-(2-propylhexyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
PubChem CID177078521
Molecular FormulaC55H105FN2O5
Molecular Weight893.45 g/mol
Exact Mass892.80
IUPAC Name1-O-(2-butylheptyl) 19-O-(2-propylhexyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
SMILESCCCCCCCC(F)C(=O)N(CCCN1CCCC1)C(CCCCCCCCC(=O)OCC(CCC)CCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCC
InChIInChI=1S/C55H105FN2O5/c1-6-11-15-20-28-40-52(56)55(61)58(46-33-45-57-43-31-32-44-57)51(38-26-21-16-18-23-29-41-53(59)62-47-49(34-10-5)35-13-8-3)39-27-22-17-19-24-30-42-54(60)63-48-50(36-14-9-4)37-25-12-7-2/h49-52H,6-48H2,1-5H3
InChIKeyVVWZKNUOWALRFR-UHFFFAOYSA-N
XLogP15.69
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.45
LogP ≤ 515.69
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

Bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tetradecanedioate
CID 156530389
Bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8-fluorooctanoyl)amino]tridecanedioate
CID 166530677
Bis(2-butyloctyl) 10-[decyl-[6-(dimethylamino)-2-fluorohexanoyl]amino]nonadecanedioate
CID 168943858
Bis(2-hexyldecyl) 7-[2-(4-methylpiperazin-1-yl)ethyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate
CID 168943861
Bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate
CID 168943865
Bis(2-butyloctyl) 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]nonadecanedioate
CID 168943868
19-Ethoxy-10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]-19-oxononadecanoic acid
CID 168943869
Bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8,8,8-trifluorooctanoyl)amino]tridecanedioate
CID 168943871
Bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate
CID 168943877
Bis(2-butyloctyl) 7-[2-(dimethylamino)ethyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate
CID 168943879
Bis(2-hexyldecyl) 10-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]nonadecanedioate
CID 168943883
Bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(3,3,3-trifluoropropanoyl)amino]tridecanedioate
CID 168943885

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-butylheptyl) 19-O-(2-propylhexyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The IUPAC name of 1-O-(2-butylheptyl) 19-O-(2-propylhexyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate (CID 177078521) is 1-O-(2-butylheptyl) 19-O-(2-propylhexyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate.
What is the SMILES notation for 1-O-(2-butylheptyl) 19-O-(2-propylhexyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The canonical SMILES for 1-O-(2-butylheptyl) 19-O-(2-propylhexyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate is CCCCCCCC(F)C(=O)N(CCCN1CCCC1)C(CCCCCCCCC(=O)OCC(CCC)CCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCC.
What is the InChIKey of 1-O-(2-butylheptyl) 19-O-(2-propylhexyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
The InChIKey is VVWZKNUOWALRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H105FN2O5/c1-6-11-15-20-28-40-52(56)55(61)58(46-33-45-57-43-31-32-44-57)51(38-26-21-16-18-23-29-41-53(59)62-47-49(34-10-5)35-13-8-3)39-27-22-17-19-24-30-42-54(60)63-48-50(36-14-9-4)37-25-12-7-2/h49-52H,6-48H2,1-5H3.
What are the key properties of 1-O-(2-butylheptyl) 19-O-(2-propylhexyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate?
1-O-(2-butylheptyl) 19-O-(2-propylhexyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate has a molecular weight of 893.45 g/mol, XLogP of 15.69, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-butylheptyl) 19-O-(2-propylhexyl) 10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate is sourced from PubChem (CID 177078521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).