benzyl(trimethyl)azanium;propanedioic acid

C13H20NO4+ — CID 87600376

IUPACbenzyl(trimethyl)azanium;propanedioic acid
SMILESC[N+](C)(C)Cc1ccccc1.O=C(O)CC(=O)O
InChIInChI=1S/C10H16N.C3H4O4/c1-11(2,3)9-10-7-5-4-6-8-10;4-2(5)1-3(6)7/h4-8H,9H2,1-3H3;1H2,(H,4,5)(H,6,7)/q+1;
InChIKeySGNXAUIMYXFIIP-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.44
Rot. Bonds4

About benzyl(trimethyl)azanium;propanedioic acid

benzyl(trimethyl)azanium;propanedioic acid (PubChem CID 87600376) has the molecular formula C13H20NO4+ and a molecular weight of 254.31 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;propanedioic acid.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;propanedioic acid
PubChem CID87600376
Molecular FormulaC13H20NO4+
Molecular Weight254.31 g/mol
Exact Mass254.14
IUPAC Namebenzyl(trimethyl)azanium;propanedioic acid
SMILESC[N+](C)(C)Cc1ccccc1.O=C(O)CC(=O)O
InChIInChI=1S/C10H16N.C3H4O4/c1-11(2,3)9-10-7-5-4-6-8-10;4-2(5)1-3(6)7/h4-8H,9H2,1-3H3;1H2,(H,4,5)(H,6,7)/q+1;
InChIKeySGNXAUIMYXFIIP-UHFFFAOYSA-N
XLogP1.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 87882196
CID 87882196
benzyl(trimethyl)azanium;propanoate
CID 87903949
sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate
CID 158178095
benzyl(trimethyl)azanium;hydroxymethanolate
CID 87247218
benzyl(trimethyl)azanium;hexanoic acid
CID 71445176
azane;benzyl(trimethyl)azanium;hydroxide;hydrate
CID 174405671
benzyl(trimethyl)azanium;2-hydroxybenzoic acid
CID 6708827
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CID 142675519
benzyl(trimethyl)azanium;but-2-enoate
CID 172775638
benzyl(trimethyl)azanium;2-carboxybenzoate
CID 160859631
benzyl(trimethyl)azanium;chloro(trimethyl)alumanuide
CID 87100014
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CID 173448558

Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;propanedioic acid?
The IUPAC name of benzyl(trimethyl)azanium;propanedioic acid (CID 87600376) is benzyl(trimethyl)azanium;propanedioic acid.
What is the SMILES notation for benzyl(trimethyl)azanium;propanedioic acid?
The canonical SMILES for benzyl(trimethyl)azanium;propanedioic acid is C[N+](C)(C)Cc1ccccc1.O=C(O)CC(=O)O.
What is the InChIKey of benzyl(trimethyl)azanium;propanedioic acid?
The InChIKey is SGNXAUIMYXFIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N.C3H4O4/c1-11(2,3)9-10-7-5-4-6-8-10;4-2(5)1-3(6)7/h4-8H,9H2,1-3H3;1H2,(H,4,5)(H,6,7)/q+1;.
What are the key properties of benzyl(trimethyl)azanium;propanedioic acid?
benzyl(trimethyl)azanium;propanedioic acid has a molecular weight of 254.31 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;propanedioic acid is sourced from PubChem (CID 87600376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).