1-hexadecyl-3-methylpiperidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C24H46F6N2O4S2 — CID 172841939

IUPAC1-hexadecyl-3-methylpiperidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCCCCCCCCCCCCCN1CCCC(C)C1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H45N.C2HF6NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-20-17-18-22(2)21-23;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h22H,3-21H2,1-2H3;9H
InChIKeyWXERRNYKLBXCKR-UHFFFAOYSA-N
MW604.76 g/mol
LogP7.47
Rot. Bonds17

About 1-hexadecyl-3-methylpiperidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

1-hexadecyl-3-methylpiperidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 172841939) has the molecular formula C24H46F6N2O4S2 and a molecular weight of 604.76 g/mol. Its IUPAC name is 1-hexadecyl-3-methylpiperidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1-hexadecyl-3-methylpiperidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID172841939
Molecular FormulaC24H46F6N2O4S2
Molecular Weight604.76 g/mol
Exact Mass604.28
IUPAC Name1-hexadecyl-3-methylpiperidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCCCCCCCCCCCCCN1CCCC(C)C1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H45N.C2HF6NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-20-17-18-22(2)21-23;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h22H,3-21H2,1-2H3;9H
InChIKeyWXERRNYKLBXCKR-UHFFFAOYSA-N
XLogP7.47
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.76
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-3-methylpiperidine;methanesulfonic acid
CID 175583555
1-hexyl-3-methylpyrrolidine;trifluoromethanesulfonic acid
CID 175874968
1-butyl-3-methylpyrrolidine;trifluoromethanesulfonic acid
CID 171932138
1-butyl-3-methylpiperidine;ethane
CID 143349503
3-butyl-1-pentylpiperidine;trifluoromethanesulfonic acid
CID 175874954
1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 173043377
3-ethyl-1-heptylpyrrolidine;trifluoromethanesulfonic acid
CID 175849480
2,2-dimethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide
CID 94119599
3-butyl-1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 175584167
2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide
CID 100701582
methanesulfonic acid;1-nonylpyrrolidine
CID 175874971
1-(3-fluoropropyl)-3-methylpiperidine
CID 127497514

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3-methylpiperidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1-hexadecyl-3-methylpiperidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 172841939) is 1-hexadecyl-3-methylpiperidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1-hexadecyl-3-methylpiperidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1-hexadecyl-3-methylpiperidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCCCCCCCCCCCCCCN1CCCC(C)C1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-hexadecyl-3-methylpiperidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is WXERRNYKLBXCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N.C2HF6NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-20-17-18-22(2)21-23;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h22H,3-21H2,1-2H3;9H.
What are the key properties of 1-hexadecyl-3-methylpiperidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
1-hexadecyl-3-methylpiperidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 604.76 g/mol, XLogP of 7.47, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-methylpiperidine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 172841939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).