N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid

C14H25F8NO3S — CID 171922644

IUPACN-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid
SMILESCNC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)CCCCCCCCC(F)(F)F
InChIInChI=1S/C12H18F8O3S.C2H7N/c13-9(11(17,18)12(19,20)24(21,22)23)7-5-3-1-2-4-6-8-10(14,15)16;1-3-2/h9H,1-8H2,(H,21,22,23);3H,1-2H3
InChIKeyCLHNTWHEIPHWJT-UHFFFAOYSA-N
MW439.41 g/mol
LogP4.96
Rot. Bonds11

About N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid

N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid (PubChem CID 171922644) has the molecular formula C14H25F8NO3S and a molecular weight of 439.41 g/mol. Its IUPAC name is N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid.

Molecular Properties

Compound NameN-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid
PubChem CID171922644
Molecular FormulaC14H25F8NO3S
Molecular Weight439.41 g/mol
Exact Mass439.14
IUPAC NameN-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid
SMILESCNC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)CCCCCCCCC(F)(F)F
InChIInChI=1S/C12H18F8O3S.C2H7N/c13-9(11(17,18)12(19,20)24(21,22)23)7-5-3-1-2-4-6-8-10(14,15)16;1-3-2/h9H,1-8H2,(H,21,22,23);3H,1-2H3
InChIKeyCLHNTWHEIPHWJT-UHFFFAOYSA-N
XLogP4.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid 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

Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonate
CID 122480804
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane-1-sulfonate
CID 122480950
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonate
CID 122481235
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate
CID 122481283
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 122481286
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonate
CID 122481752
Dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 122481790
Dimethylazanium;8,8,8-trifluorooctane-1-sulfonate
CID 134206296
Dimethylazanium;7,7,7-trifluoroheptane-1-sulfonate
CID 134206582
Dimethylazanium;10,10,10-trifluorodecane-1-sulfonate
CID 134206587
Dimethylazanium;11,11,11-trifluoroundecane-1-sulfonate
CID 134206880
9,9-Difluorononane-1-sulfonate;dimethylazanium
CID 134206928

Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid?
The IUPAC name of N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid (CID 171922644) is N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid.
What is the SMILES notation for N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid?
The canonical SMILES for N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid is CNC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)CCCCCCCCC(F)(F)F.
What is the InChIKey of N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid?
The InChIKey is CLHNTWHEIPHWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F8O3S.C2H7N/c13-9(11(17,18)12(19,20)24(21,22)23)7-5-3-1-2-4-6-8-10(14,15)16;1-3-2/h9H,1-8H2,(H,21,22,23);3H,1-2H3.
What are the key properties of N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid?
N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid has a molecular weight of 439.41 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid is sourced from PubChem (CID 171922644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).