N-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate

C21H46FNO3S — CID 175161687

IUPACN-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate
SMILESCCCCCCCCCCCOS(=O)(=O)CCCCCCCCF.CNC
InChIInChI=1S/C19H39FO3S.C2H7N/c1-2-3-4-5-6-7-9-12-15-18-23-24(21,22)19-16-13-10-8-11-14-17-20;1-3-2/h2-19H2,1H3;3H,1-2H3
InChIKeyIBCUWWXZCWQYAK-UHFFFAOYSA-N
MW411.67 g/mol
LogP6.01
Rot. Bonds19

About N-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate

N-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate (PubChem CID 175161687) has the molecular formula C21H46FNO3S and a molecular weight of 411.67 g/mol. Its IUPAC name is N-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate.

Molecular Properties

Compound NameN-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate
PubChem CID175161687
Molecular FormulaC21H46FNO3S
Molecular Weight411.67 g/mol
Exact Mass411.32
IUPAC NameN-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate
SMILESCCCCCCCCCCCOS(=O)(=O)CCCCCCCCF.CNC
InChIInChI=1S/C19H39FO3S.C2H7N/c1-2-3-4-5-6-7-9-12-15-18-23-24(21,22)19-16-13-10-8-11-14-17-20;1-3-2/h2-19H2,1H3;3H,1-2H3
InChIKeyIBCUWWXZCWQYAK-UHFFFAOYSA-N
XLogP6.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 56.01
H-Bond Donors ≤ 51
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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Related Compounds

N-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate
CID 175528853
hexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine
CID 175529357
N-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate
CID 175528695
henicosyl 12-fluorododecane-1-sulfonate
CID 175160167
tridecyl 12-fluorododecane-1-sulfonate
CID 175157147
azane;tetradecyl 9-fluorononane-1-sulfonate
CID 175528973
azane;undecyl 7-fluoroheptane-1-sulfonate
CID 175157459
azane;octadecyl 10-fluorodecane-1-sulfonate
CID 175159636
azane;undecyl 12-fluorododecane-1-sulfonate
CID 175529335
azane;henicosyl 10-fluorodecane-1-sulfonate
CID 175528920
tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium
CID 175529252
tridecyl tridecane-1-sulfonate
CID 123645713

Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate?
The IUPAC name of N-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate (CID 175161687) is N-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate.
What is the SMILES notation for N-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate?
The canonical SMILES for N-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate is CCCCCCCCCCCOS(=O)(=O)CCCCCCCCF.CNC.
What is the InChIKey of N-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate?
The InChIKey is IBCUWWXZCWQYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39FO3S.C2H7N/c1-2-3-4-5-6-7-9-12-15-18-23-24(21,22)19-16-13-10-8-11-14-17-20;1-3-2/h2-19H2,1H3;3H,1-2H3.
What are the key properties of N-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate?
N-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate has a molecular weight of 411.67 g/mol, XLogP of 6.01, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate is sourced from PubChem (CID 175161687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).