carboxy-[3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-(3-fluorophenyl)-methylazanium

C20H26FN2O2+ — CID 54520615

IUPACcarboxy-[3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-(3-fluorophenyl)-methylazanium
SMILESCN(C)CC(C)(C)c1cccc([N+](C)(C(=O)O)c2cccc(F)c2)c1
InChIInChI=1S/C20H25FN2O2/c1-20(2,14-22(3)4)15-8-6-10-17(12-15)23(5,19(24)25)18-11-7-9-16(21)13-18/h6-13H,14H2,1-5H3/p+1
InChIKeyNHIHEXKLIACNID-UHFFFAOYSA-O
MW345.44 g/mol
LogP4.61
Rot. Bonds5

About carboxy-[3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-(3-fluorophenyl)-methylazanium

carboxy-[3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-(3-fluorophenyl)-methylazanium (PubChem CID 54520615) has the molecular formula C20H26FN2O2+ and a molecular weight of 345.44 g/mol. Its IUPAC name is carboxy-[3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-(3-fluorophenyl)-methylazanium.

Molecular Properties

Compound Namecarboxy-[3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-(3-fluorophenyl)-methylazanium
PubChem CID54520615
Molecular FormulaC20H26FN2O2+
Molecular Weight345.44 g/mol
Exact Mass345.20
IUPAC Namecarboxy-[3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-(3-fluorophenyl)-methylazanium
SMILESCN(C)CC(C)(C)c1cccc([N+](C)(C(=O)O)c2cccc(F)c2)c1
InChIInChI=1S/C20H25FN2O2/c1-20(2,14-22(3)4)15-8-6-10-17(12-15)23(5,19(24)25)18-11-7-9-16(21)13-18/h6-13H,14H2,1-5H3/p+1
InChIKeyNHIHEXKLIACNID-UHFFFAOYSA-O
XLogP4.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxy-[3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-(3-fluorophenyl)-methylazanium?
The IUPAC name of carboxy-[3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-(3-fluorophenyl)-methylazanium (CID 54520615) is carboxy-[3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-(3-fluorophenyl)-methylazanium.
What is the SMILES notation for carboxy-[3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-(3-fluorophenyl)-methylazanium?
The canonical SMILES for carboxy-[3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-(3-fluorophenyl)-methylazanium is CN(C)CC(C)(C)c1cccc([N+](C)(C(=O)O)c2cccc(F)c2)c1.
What is the InChIKey of carboxy-[3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-(3-fluorophenyl)-methylazanium?
The InChIKey is NHIHEXKLIACNID-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25FN2O2/c1-20(2,14-22(3)4)15-8-6-10-17(12-15)23(5,19(24)25)18-11-7-9-16(21)13-18/h6-13H,14H2,1-5H3/p+1.
What are the key properties of carboxy-[3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-(3-fluorophenyl)-methylazanium?
carboxy-[3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-(3-fluorophenyl)-methylazanium has a molecular weight of 345.44 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl]-(3-fluorophenyl)-methylazanium is sourced from PubChem (CID 54520615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).