N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid

C14H19F14NO3S — CID 171932052

IUPACN-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid
SMILESCNC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCCCCC(F)(F)F
InChIInChI=1S/C12H12F14O3S.C2H7N/c13-6(4-2-1-3-5-7(14,15)16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)30(27,28)29;1-3-2/h6H,1-5H2,(H,27,28,29);3H,1-2H3
InChIKeyBTPFOGYTCZILGZ-UHFFFAOYSA-N
MW547.35 g/mol
LogP5.69
Rot. Bonds11

About N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid

N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid (PubChem CID 171932052) has the molecular formula C14H19F14NO3S and a molecular weight of 547.35 g/mol. Its IUPAC name is N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid.

Molecular Properties

Compound NameN-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid
PubChem CID171932052
Molecular FormulaC14H19F14NO3S
Molecular Weight547.35 g/mol
Exact Mass547.09
IUPAC NameN-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid
SMILESCNC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCCCCC(F)(F)F
InChIInChI=1S/C12H12F14O3S.C2H7N/c13-6(4-2-1-3-5-7(14,15)16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)30(27,28)29;1-3-2/h6H,1-5H2,(H,27,28,29);3H,1-2H3
InChIKeyBTPFOGYTCZILGZ-UHFFFAOYSA-N
XLogP5.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.35
LogP ≤ 55.69
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'}

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Related Compounds

N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonic acid
CID 171922704
azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid
CID 175157494
N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid
CID 171922644
N-methylmethanamine;1,1,2,2,3,8,8,8-octafluorooctane-1-sulfonic acid
CID 171922879
1,1,2,2,3,3,4,4,5,11,11,11-dodecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine
CID 175160264
1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid
CID 122480856
azane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonic acid
CID 175157637
lithium 1,1,2,2,3,3,4,4,5,11,11,11-dodecafluoroundecane-1-sulfonate
CID 141492467
1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine
CID 175529053
1,1,2,2,3,3,4-heptafluorododecane-1-sulfonic acid
CID 122480783
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecane-1-sulfonic acid
CID 171927807
1,1,2,2,3,3,4-heptafluorononane-1-sulfonic acid
CID 122480823

Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid?
The IUPAC name of N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid (CID 171932052) is N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid.
What is the SMILES notation for N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid?
The canonical SMILES for N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid is CNC.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCCCCC(F)(F)F.
What is the InChIKey of N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid?
The InChIKey is BTPFOGYTCZILGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F14O3S.C2H7N/c13-6(4-2-1-3-5-7(14,15)16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)30(27,28)29;1-3-2/h6H,1-5H2,(H,27,28,29);3H,1-2H3.
What are the key properties of N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid?
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid has a molecular weight of 547.35 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid is sourced from PubChem (CID 171932052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).