10-[hexyl(methyl)amino]decyl 2,2,2-trifluoroethanesulfonate

C19H38F3NO3S — CID 137447805

IUPAC10-[hexyl(methyl)amino]decyl 2,2,2-trifluoroethanesulfonate
SMILESCCCCCCN(C)CCCCCCCCCCOS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C19H38F3NO3S/c1-3-4-5-12-15-23(2)16-13-10-8-6-7-9-11-14-17-26-27(24,25)18-19(20,21)22/h3-18H2,1-2H3
InChIKeyJQDDXBXCXMAPJB-UHFFFAOYSA-N
MW417.58 g/mol
LogP5.53
Rot. Bonds18

About 10-[hexyl(methyl)amino]decyl 2,2,2-trifluoroethanesulfonate

10-[hexyl(methyl)amino]decyl 2,2,2-trifluoroethanesulfonate (PubChem CID 137447805) has the molecular formula C19H38F3NO3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 10-[hexyl(methyl)amino]decyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name10-[hexyl(methyl)amino]decyl 2,2,2-trifluoroethanesulfonate
PubChem CID137447805
Molecular FormulaC19H38F3NO3S
Molecular Weight417.58 g/mol
Exact Mass417.25
IUPAC Name10-[hexyl(methyl)amino]decyl 2,2,2-trifluoroethanesulfonate
SMILESCCCCCCN(C)CCCCCCCCCCOS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C19H38F3NO3S/c1-3-4-5-12-15-23(2)16-13-10-8-6-7-9-11-14-17-26-27(24,25)18-19(20,21)22/h3-18H2,1-2H3
InChIKeyJQDDXBXCXMAPJB-UHFFFAOYSA-N
XLogP5.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[hexyl(methyl)amino]decyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of 10-[hexyl(methyl)amino]decyl 2,2,2-trifluoroethanesulfonate (CID 137447805) is 10-[hexyl(methyl)amino]decyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for 10-[hexyl(methyl)amino]decyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for 10-[hexyl(methyl)amino]decyl 2,2,2-trifluoroethanesulfonate is CCCCCCN(C)CCCCCCCCCCOS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 10-[hexyl(methyl)amino]decyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is JQDDXBXCXMAPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38F3NO3S/c1-3-4-5-12-15-23(2)16-13-10-8-6-7-9-11-14-17-26-27(24,25)18-19(20,21)22/h3-18H2,1-2H3.
What are the key properties of 10-[hexyl(methyl)amino]decyl 2,2,2-trifluoroethanesulfonate?
10-[hexyl(methyl)amino]decyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 417.58 g/mol, XLogP of 5.53, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[hexyl(methyl)amino]decyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 137447805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).