3-(carbonofluoridoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium

C9H20FN2O5S+ — CID 130266440

IUPAC3-(carbonofluoridoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
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)/p+1
InChIKeyNBMOKGKZFHUKDY-UHFFFAOYSA-O
MW287.33 g/mol
LogP-0.62
Rot. Bonds8

About 3-(carbonofluoridoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium

3-(carbonofluoridoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium (PubChem CID 130266440) has the molecular formula C9H20FN2O5S+ and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-(carbonofluoridoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium.

Molecular Properties

Compound Name3-(carbonofluoridoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
PubChem CID130266440
Molecular FormulaC9H20FN2O5S+
Molecular Weight287.33 g/mol
Exact Mass287.11
IUPAC Name3-(carbonofluoridoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium
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)/p+1
InChIKeyNBMOKGKZFHUKDY-UHFFFAOYSA-O
XLogP-0.62
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(carbonofluoridoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
The IUPAC name of 3-(carbonofluoridoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium (CID 130266440) is 3-(carbonofluoridoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium.
What is the SMILES notation for 3-(carbonofluoridoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
The canonical SMILES for 3-(carbonofluoridoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium is C[N+](C)(CCCNC(=O)F)CC(O)CS(=O)(=O)O.
What is the InChIKey of 3-(carbonofluoridoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
The InChIKey is NBMOKGKZFHUKDY-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 3-(carbonofluoridoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium?
3-(carbonofluoridoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium has a molecular weight of 287.33 g/mol, XLogP of -0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbonofluoridoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium is sourced from PubChem (CID 130266440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).