N-[3-(dimethylamino)propyl]-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)hexanamide

C17H27F9N2OS — CID 139969779

IUPACN-[3-(dimethylamino)propyl]-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)hexanamide
SMILESCN(C)CCCNC(=O)CCCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H27F9N2OS/c1-28(2)10-6-9-27-13(29)7-4-3-5-11-30-12-8-14(18,19)15(20,21)16(22,23)17(24,25)26/h3-12H2,1-2H3,(H,27,29)
InChIKeyALSSXPNAVVRUFN-UHFFFAOYSA-N
MW478.47 g/mol
LogP5.21
Rot. Bonds15

About N-[3-(dimethylamino)propyl]-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)hexanamide

N-[3-(dimethylamino)propyl]-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)hexanamide (PubChem CID 139969779) has the molecular formula C17H27F9N2OS and a molecular weight of 478.47 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)hexanamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)hexanamide
PubChem CID139969779
Molecular FormulaC17H27F9N2OS
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC NameN-[3-(dimethylamino)propyl]-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)hexanamide
SMILESCN(C)CCCNC(=O)CCCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H27F9N2OS/c1-28(2)10-6-9-27-13(29)7-4-3-5-11-30-12-8-14(18,19)15(20,21)16(22,23)17(24,25)26/h3-12H2,1-2H3,(H,27,29)
InChIKeyALSSXPNAVVRUFN-UHFFFAOYSA-N
XLogP5.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)hexanamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)hexanamide (CID 139969779) is N-[3-(dimethylamino)propyl]-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)hexanamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)hexanamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)hexanamide is CN(C)CCCNC(=O)CCCCCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[3-(dimethylamino)propyl]-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)hexanamide?
The InChIKey is ALSSXPNAVVRUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F9N2OS/c1-28(2)10-6-9-27-13(29)7-4-3-5-11-30-12-8-14(18,19)15(20,21)16(22,23)17(24,25)26/h3-12H2,1-2H3,(H,27,29).
What are the key properties of N-[3-(dimethylamino)propyl]-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)hexanamide?
N-[3-(dimethylamino)propyl]-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)hexanamide has a molecular weight of 478.47 g/mol, XLogP of 5.21, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-6-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)hexanamide is sourced from PubChem (CID 139969779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).