carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium

C10H16F5N2O3+ — CID 130266740

IUPACcarboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium
SMILESC[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C10H15F5N2O3/c1-17(2,6-7(18)19)5-3-4-16-8(20)9(11,12)10(13,14)15/h3-6H2,1-2H3,(H-,16,18,19,20)/p+1
InChIKeyMNWPJWJYLZNXEX-UHFFFAOYSA-O
MW307.24 g/mol
LogP0.85
Rot. Bonds7

About carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium

carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium (PubChem CID 130266740) has the molecular formula C10H16F5N2O3+ and a molecular weight of 307.24 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium
PubChem CID130266740
Molecular FormulaC10H16F5N2O3+
Molecular Weight307.24 g/mol
Exact Mass307.11
IUPAC Namecarboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium
SMILESC[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)F)CC(=O)O
InChIInChI=1S/C10H15F5N2O3/c1-17(2,6-7(18)19)5-3-4-16-8(20)9(11,12)10(13,14)15/h3-6H2,1-2H3,(H-,16,18,19,20)/p+1
InChIKeyMNWPJWJYLZNXEX-UHFFFAOYSA-O
XLogP0.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium (CID 130266740) is carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium is C[N+](C)(CCCNC(=O)C(F)(F)C(F)(F)F)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium?
The InChIKey is MNWPJWJYLZNXEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15F5N2O3/c1-17(2,6-7(18)19)5-3-4-16-8(20)9(11,12)10(13,14)15/h3-6H2,1-2H3,(H-,16,18,19,20)/p+1.
What are the key properties of carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium?
carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium has a molecular weight of 307.24 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]azanium is sourced from PubChem (CID 130266740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).