benzyl(trimethyl)azanium;2,3-dihydroxybutanedioic acid

C14H22NO6+ — CID 87904018

IUPACbenzyl(trimethyl)azanium;2,3-dihydroxybutanedioic acid
SMILESC[N+](C)(C)Cc1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C10H16N.C4H6O6/c1-11(2,3)9-10-7-5-4-6-8-10;5-1(3(7)8)2(6)4(9)10/h4-8H,9H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;
InChIKeyNZZOHLWKVHAZRI-UHFFFAOYSA-N
MW300.33 g/mol
LogP-0.23
Rot. Bonds5

About benzyl(trimethyl)azanium;2,3-dihydroxybutanedioic acid

benzyl(trimethyl)azanium;2,3-dihydroxybutanedioic acid (PubChem CID 87904018) has the molecular formula C14H22NO6+ and a molecular weight of 300.33 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;2,3-dihydroxybutanedioic acid
PubChem CID87904018
Molecular FormulaC14H22NO6+
Molecular Weight300.33 g/mol
Exact Mass300.14
IUPAC Namebenzyl(trimethyl)azanium;2,3-dihydroxybutanedioic acid
SMILESC[N+](C)(C)Cc1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C10H16N.C4H6O6/c1-11(2,3)9-10-7-5-4-6-8-10;5-1(3(7)8)2(6)4(9)10/h4-8H,9H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;
InChIKeyNZZOHLWKVHAZRI-UHFFFAOYSA-N
XLogP-0.23
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;2,3-dihydroxybutanedioic acid?
The IUPAC name of benzyl(trimethyl)azanium;2,3-dihydroxybutanedioic acid (CID 87904018) is benzyl(trimethyl)azanium;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for benzyl(trimethyl)azanium;2,3-dihydroxybutanedioic acid?
The canonical SMILES for benzyl(trimethyl)azanium;2,3-dihydroxybutanedioic acid is C[N+](C)(C)Cc1ccccc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of benzyl(trimethyl)azanium;2,3-dihydroxybutanedioic acid?
The InChIKey is NZZOHLWKVHAZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N.C4H6O6/c1-11(2,3)9-10-7-5-4-6-8-10;5-1(3(7)8)2(6)4(9)10/h4-8H,9H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;.
What are the key properties of benzyl(trimethyl)azanium;2,3-dihydroxybutanedioic acid?
benzyl(trimethyl)azanium;2,3-dihydroxybutanedioic acid has a molecular weight of 300.33 g/mol, XLogP of -0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 87904018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).