benzyl(trimethyl)azanium;2-carboxybenzoate

C18H21NO4 — CID 160859631

IUPACbenzyl(trimethyl)azanium;2-carboxybenzoate
SMILESC[N+](C)(C)Cc1ccccc1.O=C([O-])c1ccccc1C(=O)O
InChIInChI=1S/C10H16N.C8H6O4/c1-11(2,3)9-10-7-5-4-6-8-10;9-7(10)5-3-1-2-4-6(5)8(11)12/h4-8H,9H2,1-3H3;1-4H,(H,9,10)(H,11,12)/q+1;/p-1
InChIKeySKHSAPMJLWLXEP-UHFFFAOYSA-M
MW315.37 g/mol
LogP1.64
Rot. Bonds4

About benzyl(trimethyl)azanium;2-carboxybenzoate

benzyl(trimethyl)azanium;2-carboxybenzoate (PubChem CID 160859631) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;2-carboxybenzoate.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;2-carboxybenzoate
PubChem CID160859631
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namebenzyl(trimethyl)azanium;2-carboxybenzoate
SMILESC[N+](C)(C)Cc1ccccc1.O=C([O-])c1ccccc1C(=O)O
InChIInChI=1S/C10H16N.C8H6O4/c1-11(2,3)9-10-7-5-4-6-8-10;9-7(10)5-3-1-2-4-6(5)8(11)12/h4-8H,9H2,1-3H3;1-4H,(H,9,10)(H,11,12)/q+1;/p-1
InChIKeySKHSAPMJLWLXEP-UHFFFAOYSA-M
XLogP1.64
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(benzyl(trimethyl)azanium);2-(2-carboxylatophenyl)sulfanylbenzoate;2-(2-carboxyphenyl)sulfanylbenzoic acid
CID 173340923
benzyl(trimethyl)azanium;2-(2-carboxyphenyl)sulfonylbenzoate
CID 18948068
benzyl(trimethyl)azanium;2-hydroxybenzoic acid
CID 6708827
benzyl(trimethyl)azanium;propanoate
CID 87903949
bis(benzyl(triethyl)azanium);phthalate
CID 21225163
benzyl(trimethyl)azanium;hydroxymethanolate
CID 87247218
2-carboxybenzoate;rubidium(1+)
CID 23665340
2-carboxybenzoate;thallium(1+)
CID 101403196
lithium 2-carboxybenzoate
CID 67386197
potassium;azane;2-carboxybenzoate
CID 174947787
potassium;2-carboxybenzoate;hydrofluoride
CID 174556372
benzyl(trimethyl)azanium;propanedioic acid
CID 87600376

Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;2-carboxybenzoate?
The IUPAC name of benzyl(trimethyl)azanium;2-carboxybenzoate (CID 160859631) is benzyl(trimethyl)azanium;2-carboxybenzoate.
What is the SMILES notation for benzyl(trimethyl)azanium;2-carboxybenzoate?
The canonical SMILES for benzyl(trimethyl)azanium;2-carboxybenzoate is C[N+](C)(C)Cc1ccccc1.O=C([O-])c1ccccc1C(=O)O.
What is the InChIKey of benzyl(trimethyl)azanium;2-carboxybenzoate?
The InChIKey is SKHSAPMJLWLXEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N.C8H6O4/c1-11(2,3)9-10-7-5-4-6-8-10;9-7(10)5-3-1-2-4-6(5)8(11)12/h4-8H,9H2,1-3H3;1-4H,(H,9,10)(H,11,12)/q+1;/p-1.
What are the key properties of benzyl(trimethyl)azanium;2-carboxybenzoate?
benzyl(trimethyl)azanium;2-carboxybenzoate has a molecular weight of 315.37 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;2-carboxybenzoate is sourced from PubChem (CID 160859631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).