bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8,8,8-trifluorooctanoyl)amino]tridecanedioate

C58H111F3N2O5 — CID 168943871

IUPACbis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8,8,8-trifluorooctanoyl)amino]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCCCCC(F)(F)F
InChIInChI=1S/C58H111F3N2O5/c1-7-11-15-19-21-29-40-52(38-27-17-13-9-3)50-67-56(65)45-34-25-31-42-54(63(49-37-48-62(5)6)55(64)44-33-23-24-36-47-58(59,60)61)43-32-26-35-46-57(66)68-51-53(39-28-18-14-10-4)41-30-22-20-16-12-8-2/h52-54H,7-51H2,1-6H3
InChIKeyDMTPEBLABSBSCN-UHFFFAOYSA-N
MW973.53 g/mol
LogP17.70
Rot. Bonds51

About bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8,8,8-trifluorooctanoyl)amino]tridecanedioate

bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8,8,8-trifluorooctanoyl)amino]tridecanedioate (PubChem CID 168943871) has the molecular formula C58H111F3N2O5 and a molecular weight of 973.53 g/mol. Its IUPAC name is bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8,8,8-trifluorooctanoyl)amino]tridecanedioate.

Molecular Properties

Compound Namebis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8,8,8-trifluorooctanoyl)amino]tridecanedioate
PubChem CID168943871
Molecular FormulaC58H111F3N2O5
Molecular Weight973.53 g/mol
Exact Mass972.84
IUPAC Namebis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8,8,8-trifluorooctanoyl)amino]tridecanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCCCCC(F)(F)F
InChIInChI=1S/C58H111F3N2O5/c1-7-11-15-19-21-29-40-52(38-27-17-13-9-3)50-67-56(65)45-34-25-31-42-54(63(49-37-48-62(5)6)55(64)44-33-23-24-36-47-58(59,60)61)43-32-26-35-46-57(66)68-51-53(39-28-18-14-10-4)41-30-22-20-16-12-8-2/h52-54H,7-51H2,1-6H3
InChIKeyDMTPEBLABSBSCN-UHFFFAOYSA-N
XLogP17.70
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.53
LogP ≤ 517.70
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-hexyldecyl) 7-[3-(dimethylamino)propyl-(8,8,8-trifluorooctanoyl)amino]tridecanedioate?
The IUPAC name of bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8,8,8-trifluorooctanoyl)amino]tridecanedioate (CID 168943871) is bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8,8,8-trifluorooctanoyl)amino]tridecanedioate.
What is the SMILES notation for bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8,8,8-trifluorooctanoyl)amino]tridecanedioate?
The canonical SMILES for bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8,8,8-trifluorooctanoyl)amino]tridecanedioate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCC(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)N(CCCN(C)C)C(=O)CCCCCCC(F)(F)F.
What is the InChIKey of bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8,8,8-trifluorooctanoyl)amino]tridecanedioate?
The InChIKey is DMTPEBLABSBSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H111F3N2O5/c1-7-11-15-19-21-29-40-52(38-27-17-13-9-3)50-67-56(65)45-34-25-31-42-54(63(49-37-48-62(5)6)55(64)44-33-23-24-36-47-58(59,60)61)43-32-26-35-46-57(66)68-51-53(39-28-18-14-10-4)41-30-22-20-16-12-8-2/h52-54H,7-51H2,1-6H3.
What are the key properties of bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8,8,8-trifluorooctanoyl)amino]tridecanedioate?
bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8,8,8-trifluorooctanoyl)amino]tridecanedioate has a molecular weight of 973.53 g/mol, XLogP of 17.70, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyldecyl) 7-[3-(dimethylamino)propyl-(8,8,8-trifluorooctanoyl)amino]tridecanedioate is sourced from PubChem (CID 168943871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).