N-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate

C33H70FNO3S — CID 175528853

IUPACN-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCCF.CNC
InChIInChI=1S/C31H63FO3S.C2H7N/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24-27-30-35-36(33,34)31-28-25-22-19-16-14-17-20-23-26-29-32;1-3-2/h2-31H2,1H3;3H,1-2H3
InChIKeyFUIQUZONSHASMD-UHFFFAOYSA-N
MW579.99 g/mol
LogP10.69
Rot. Bonds31

About N-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate

N-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate (PubChem CID 175528853) has the molecular formula C33H70FNO3S and a molecular weight of 579.99 g/mol. Its IUPAC name is N-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate.

Molecular Properties

Compound NameN-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate
PubChem CID175528853
Molecular FormulaC33H70FNO3S
Molecular Weight579.99 g/mol
Exact Mass579.51
IUPAC NameN-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCCF.CNC
InChIInChI=1S/C31H63FO3S.C2H7N/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24-27-30-35-36(33,34)31-28-25-22-19-16-14-17-20-23-26-29-32;1-3-2/h2-31H2,1H3;3H,1-2H3
InChIKeyFUIQUZONSHASMD-UHFFFAOYSA-N
XLogP10.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.99
LogP ≤ 510.69
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;undecyl 8-fluorooctane-1-sulfonate
CID 175161687
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;nonadecyl 12-fluorododecane-1-sulfonate?
The IUPAC name of N-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate (CID 175528853) is N-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate.
What is the SMILES notation for N-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate?
The canonical SMILES for N-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate is CCCCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCCF.CNC.
What is the InChIKey of N-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate?
The InChIKey is FUIQUZONSHASMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63FO3S.C2H7N/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-24-27-30-35-36(33,34)31-28-25-22-19-16-14-17-20-23-26-29-32;1-3-2/h2-31H2,1H3;3H,1-2H3.
What are the key properties of N-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate?
N-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate has a molecular weight of 579.99 g/mol, XLogP of 10.69, 31 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate is sourced from PubChem (CID 175528853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).