bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate

C47H89F3N2O5 — CID 168943877

IUPACbis(2-butyloctyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCN(C)C)C(=O)CCCC(F)(F)F
InChIInChI=1S/C47H89F3N2O5/c1-7-11-15-19-29-41(27-13-9-3)39-56-45(54)34-23-17-21-31-43(52(38-26-37-51(5)6)44(53)33-25-36-47(48,49)50)32-22-18-24-35-46(55)57-40-42(28-14-10-4)30-20-16-12-8-2/h41-43H,7-40H2,1-6H3
InChIKeyKWVSUNQDRQRBSZ-UHFFFAOYSA-N
MW819.23 g/mol
LogP13.41
Rot. Bonds40

About bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate

bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate (PubChem CID 168943877) has the molecular formula C47H89F3N2O5 and a molecular weight of 819.23 g/mol. Its IUPAC name is bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate
PubChem CID168943877
Molecular FormulaC47H89F3N2O5
Molecular Weight819.23 g/mol
Exact Mass818.67
IUPAC Namebis(2-butyloctyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCN(C)C)C(=O)CCCC(F)(F)F
InChIInChI=1S/C47H89F3N2O5/c1-7-11-15-19-29-41(27-13-9-3)39-56-45(54)34-23-17-21-31-43(52(38-26-37-51(5)6)44(53)33-25-36-47(48,49)50)32-22-18-24-35-46(55)57-40-42(28-14-10-4)30-20-16-12-8-2/h41-43H,7-40H2,1-6H3
InChIKeyKWVSUNQDRQRBSZ-UHFFFAOYSA-N
XLogP13.41
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.23
LogP ≤ 513.41
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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Frequently Asked Questions

What is the IUPAC name of bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate?
The IUPAC name of bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate (CID 168943877) is bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate.
What is the SMILES notation for bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate?
The canonical SMILES for bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate is CCCCCCC(CCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCN(C)C)C(=O)CCCC(F)(F)F.
What is the InChIKey of bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate?
The InChIKey is KWVSUNQDRQRBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H89F3N2O5/c1-7-11-15-19-29-41(27-13-9-3)39-56-45(54)34-23-17-21-31-43(52(38-26-37-51(5)6)44(53)33-25-36-47(48,49)50)32-22-18-24-35-46(55)57-40-42(28-14-10-4)30-20-16-12-8-2/h41-43H,7-40H2,1-6H3.
What are the key properties of bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate?
bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate has a molecular weight of 819.23 g/mol, XLogP of 13.41, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-(5,5,5-trifluoropentanoyl)amino]tridecanedioate is sourced from PubChem (CID 168943877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).