3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate

C9H19FN2O5S — CID 140799653

IUPAC3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate
SMILESC[N+](C)(CCCNC(=O)F)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C9H19FN2O5S/c1-12(2,5-3-4-11-9(10)14)6-8(13)7-18(15,16)17/h8,13H,3-7H2,1-2H3,(H-,11,14,15,16,17)
InChIKeyNBMOKGKZFHUKDY-UHFFFAOYSA-N
MW286.33 g/mol
LogP-0.96
Rot. Bonds8

About 3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate

3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate (PubChem CID 140799653) has the molecular formula C9H19FN2O5S and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate
PubChem CID140799653
Molecular FormulaC9H19FN2O5S
Molecular Weight286.33 g/mol
Exact Mass286.10
IUPAC Name3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate
SMILESC[N+](C)(CCCNC(=O)F)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C9H19FN2O5S/c1-12(2,5-3-4-11-9(10)14)6-8(13)7-18(15,16)17/h8,13H,3-7H2,1-2H3,(H-,11,14,15,16,17)
InChIKeyNBMOKGKZFHUKDY-UHFFFAOYSA-N
XLogP-0.96
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate (CID 140799653) is 3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate is C[N+](C)(CCCNC(=O)F)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate?
The InChIKey is NBMOKGKZFHUKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19FN2O5S/c1-12(2,5-3-4-11-9(10)14)6-8(13)7-18(15,16)17/h8,13H,3-7H2,1-2H3,(H-,11,14,15,16,17).
What are the key properties of 3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate?
3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate has a molecular weight of 286.33 g/mol, XLogP of -0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(carbonofluoridoylamino)propyl-dimethylazaniumyl]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 140799653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).