benzyl-dimethyl-phenylazanium;oxalic acid

C17H20NO4+ — CID 154975848

IUPACbenzyl-dimethyl-phenylazanium;oxalic acid
SMILESC[N+](C)(Cc1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C15H18N.C2H2O4/c1-16(2,15-11-7-4-8-12-15)13-14-9-5-3-6-10-14;3-1(4)2(5)6/h3-12H,13H2,1-2H3;(H,3,4)(H,5,6)/q+1;
InChIKeyJHUNATDBGPETLI-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.61
Rot. Bonds3

About benzyl-dimethyl-phenylazanium;oxalic acid

benzyl-dimethyl-phenylazanium;oxalic acid (PubChem CID 154975848) has the molecular formula C17H20NO4+ and a molecular weight of 302.35 g/mol. Its IUPAC name is benzyl-dimethyl-phenylazanium;oxalic acid.

Molecular Properties

Compound Namebenzyl-dimethyl-phenylazanium;oxalic acid
PubChem CID154975848
Molecular FormulaC17H20NO4+
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Namebenzyl-dimethyl-phenylazanium;oxalic acid
SMILESC[N+](C)(Cc1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C15H18N.C2H2O4/c1-16(2,15-11-7-4-8-12-15)13-14-9-5-3-6-10-14;3-1(4)2(5)6/h3-12H,13H2,1-2H3;(H,3,4)(H,5,6)/q+1;
InChIKeyJHUNATDBGPETLI-UHFFFAOYSA-N
XLogP2.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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benzyl(trimethyl)azanium;propanoate
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benzyl(trimethyl)azanium;trimethyl(phenyl)azanium;dihydroxide
CID 172808382
CID 87882196
CID 87882196
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CID 158178095
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Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-phenylazanium;oxalic acid?
The IUPAC name of benzyl-dimethyl-phenylazanium;oxalic acid (CID 154975848) is benzyl-dimethyl-phenylazanium;oxalic acid.
What is the SMILES notation for benzyl-dimethyl-phenylazanium;oxalic acid?
The canonical SMILES for benzyl-dimethyl-phenylazanium;oxalic acid is C[N+](C)(Cc1ccccc1)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of benzyl-dimethyl-phenylazanium;oxalic acid?
The InChIKey is JHUNATDBGPETLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N.C2H2O4/c1-16(2,15-11-7-4-8-12-15)13-14-9-5-3-6-10-14;3-1(4)2(5)6/h3-12H,13H2,1-2H3;(H,3,4)(H,5,6)/q+1;.
What are the key properties of benzyl-dimethyl-phenylazanium;oxalic acid?
benzyl-dimethyl-phenylazanium;oxalic acid has a molecular weight of 302.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-phenylazanium;oxalic acid is sourced from PubChem (CID 154975848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).