5,6-dibutyldecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C20H40F6N2O4S2 — CID 87089649

IUPAC5,6-dibutyldecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCC(CCCC)C(N)(CCCC)CCCC.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H39N.C2HF6NO4S2/c1-5-9-13-17(14-10-6-2)18(19,15-11-7-3)16-12-8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h17H,5-16,19H2,1-4H3;9H
InChIKeyIZNDXCURORPSDL-UHFFFAOYSA-N
MW550.67 g/mol
LogP6.34
Rot. Bonds15

About 5,6-dibutyldecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

5,6-dibutyldecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 87089649) has the molecular formula C20H40F6N2O4S2 and a molecular weight of 550.67 g/mol. Its IUPAC name is 5,6-dibutyldecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name5,6-dibutyldecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID87089649
Molecular FormulaC20H40F6N2O4S2
Molecular Weight550.67 g/mol
Exact Mass550.23
IUPAC Name5,6-dibutyldecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCC(CCCC)C(N)(CCCC)CCCC.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H39N.C2HF6NO4S2/c1-5-9-13-17(14-10-6-2)18(19,15-11-7-3)16-12-8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h17H,5-16,19H2,1-4H3;9H
InChIKeyIZNDXCURORPSDL-UHFFFAOYSA-N
XLogP6.34
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dibutyldecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 5,6-dibutyldecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 87089649) is 5,6-dibutyldecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 5,6-dibutyldecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 5,6-dibutyldecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCCC(CCCC)C(N)(CCCC)CCCC.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5,6-dibutyldecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is IZNDXCURORPSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.C2HF6NO4S2/c1-5-9-13-17(14-10-6-2)18(19,15-11-7-3)16-12-8-4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h17H,5-16,19H2,1-4H3;9H.
What are the key properties of 5,6-dibutyldecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
5,6-dibutyldecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 550.67 g/mol, XLogP of 6.34, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibutyldecan-5-amine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 87089649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).