N-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate

C24H52FNO3S — CID 175528695

IUPACN-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate
SMILESCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCF.CNC
InChIInChI=1S/C22H45FO3S.C2H7N/c1-2-3-4-5-6-7-8-9-12-15-18-21-26-27(24,25)22-19-16-13-10-11-14-17-20-23;1-3-2/h2-22H2,1H3;3H,1-2H3
InChIKeyOJKCDQHBTBJNPW-UHFFFAOYSA-N
MW453.75 g/mol
LogP7.18
Rot. Bonds22

About N-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate

N-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate (PubChem CID 175528695) has the molecular formula C24H52FNO3S and a molecular weight of 453.75 g/mol. Its IUPAC name is N-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate.

Molecular Properties

Compound NameN-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate
PubChem CID175528695
Molecular FormulaC24H52FNO3S
Molecular Weight453.75 g/mol
Exact Mass453.37
IUPAC NameN-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate
SMILESCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCF.CNC
InChIInChI=1S/C22H45FO3S.C2H7N/c1-2-3-4-5-6-7-8-9-12-15-18-21-26-27(24,25)22-19-16-13-10-11-14-17-20-23;1-3-2/h2-22H2,1H3;3H,1-2H3
InChIKeyOJKCDQHBTBJNPW-UHFFFAOYSA-N
XLogP7.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.75
LogP ≤ 57.18
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'}

Analyze N-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate
CID 175161687
N-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate
CID 175528853
hexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine
CID 175529357
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;tridecyl 9-fluorononane-1-sulfonate?
The IUPAC name of N-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate (CID 175528695) is N-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate.
What is the SMILES notation for N-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate?
The canonical SMILES for N-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate is CCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCF.CNC.
What is the InChIKey of N-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate?
The InChIKey is OJKCDQHBTBJNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45FO3S.C2H7N/c1-2-3-4-5-6-7-8-9-12-15-18-21-26-27(24,25)22-19-16-13-10-11-14-17-20-23;1-3-2/h2-22H2,1H3;3H,1-2H3.
What are the key properties of N-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate?
N-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate has a molecular weight of 453.75 g/mol, XLogP of 7.18, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate is sourced from PubChem (CID 175528695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).