1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate

C25H48F3NO4S — CID 10324234

IUPAC1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+]1(C)CCC(=O)CC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H48NO.CHF3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(2)22-19-24(26)20-23-25;2-1(3,4)8(5,6)7/h3-23H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyFPAJHMAMTNSLBQ-UHFFFAOYSA-M
MW515.72 g/mol
LogP7.11
Rot. Bonds17

About 1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate

1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate (PubChem CID 10324234) has the molecular formula C25H48F3NO4S and a molecular weight of 515.72 g/mol. Its IUPAC name is 1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate
PubChem CID10324234
Molecular FormulaC25H48F3NO4S
Molecular Weight515.72 g/mol
Exact Mass515.33
IUPAC Name1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+]1(C)CCC(=O)CC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H48NO.CHF3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(2)22-19-24(26)20-23-25;2-1(3,4)8(5,6)7/h3-23H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyFPAJHMAMTNSLBQ-UHFFFAOYSA-M
XLogP7.11
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.72
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615535
1-octyl-1-propylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 171615409
1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 171569555
1-hexyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 86213059
1-butyl-1-pentylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615902
lithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate
CID 87764040
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-hexyl-1-methylpiperidin-1-ium
CID 141351001
5-hexadecyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium;trifluoromethanesulfonate
CID 155092692
bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate
CID 140689442
1-heptyl-1-methylpyrrolidin-1-ium acetate
CID 171569618
1,1-dibutylpiperidin-1-ium-4-one;methyl sulfate
CID 87566504

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate?
The IUPAC name of 1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate (CID 10324234) is 1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate.
What is the SMILES notation for 1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate?
The canonical SMILES for 1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate is CCCCCCCCCCCCCCCCCC[N+]1(C)CCC(=O)CC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate?
The InChIKey is FPAJHMAMTNSLBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H48NO.CHF3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(2)22-19-24(26)20-23-25;2-1(3,4)8(5,6)7/h3-23H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate?
1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate has a molecular weight of 515.72 g/mol, XLogP of 7.11, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-octadecylpiperidin-1-ium-4-one;trifluoromethanesulfonate is sourced from PubChem (CID 10324234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).