2-carboxyphenolate;trimethyl(prop-2-enyl)azanium

C13H19NO3 — CID 70450706

IUPAC2-carboxyphenolate;trimethyl(prop-2-enyl)azanium
SMILESC=CC[N+](C)(C)C.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C7H6O3.C6H14N/c8-6-4-2-1-3-5(6)7(9)10;1-5-6-7(2,3)4/h1-4,8H,(H,9,10);5H,1,6H2,2-4H3/q;+1/p-1
InChIKeyPSHXNZXCKLQJMW-UHFFFAOYSA-M
MW237.30 g/mol
LogP1.34
Rot. Bonds3

About 2-carboxyphenolate;trimethyl(prop-2-enyl)azanium

2-carboxyphenolate;trimethyl(prop-2-enyl)azanium (PubChem CID 70450706) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-carboxyphenolate;trimethyl(prop-2-enyl)azanium.

Molecular Properties

Compound Name2-carboxyphenolate;trimethyl(prop-2-enyl)azanium
PubChem CID70450706
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-carboxyphenolate;trimethyl(prop-2-enyl)azanium
SMILESC=CC[N+](C)(C)C.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C7H6O3.C6H14N/c8-6-4-2-1-3-5(6)7(9)10;1-5-6-7(2,3)4/h1-4,8H,(H,9,10);5H,1,6H2,2-4H3/q;+1/p-1
InChIKeyPSHXNZXCKLQJMW-UHFFFAOYSA-M
XLogP1.34
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tris(2-carboxyphenolate);tris(2-hydroxyethyl(trimethyl)azanium)
CID 140907134
2-carboxyphenolate;ethane;methane
CID 158005371
copper bis(2-carboxyphenolate)
CID 54683201
2-carboxyphenolate;gold(1+)
CID 54682314
potassium 2-carboxyphenolate
CID 23689489
dimagnesium;tetrakis(2-carboxyphenolate)
CID 158207180
dicalcium bis(2-carboxyphenolate)
CID 158572383
magnesium tris(2-carboxyphenolate)
CID 54714197
dilithium bis(2-carboxyphenolate)
CID 54690284
triazanium;tris(2-carboxyphenolate)
CID 172802459
magnesium bis(2-carboxyphenolate)
CID 54684589
lithium;2-carboxyphenolate;hydride;2-hydroxyethyl(trimethyl)azanium
CID 173378230

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;trimethyl(prop-2-enyl)azanium?
The IUPAC name of 2-carboxyphenolate;trimethyl(prop-2-enyl)azanium (CID 70450706) is 2-carboxyphenolate;trimethyl(prop-2-enyl)azanium.
What is the SMILES notation for 2-carboxyphenolate;trimethyl(prop-2-enyl)azanium?
The canonical SMILES for 2-carboxyphenolate;trimethyl(prop-2-enyl)azanium is C=CC[N+](C)(C)C.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;trimethyl(prop-2-enyl)azanium?
The InChIKey is PSHXNZXCKLQJMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O3.C6H14N/c8-6-4-2-1-3-5(6)7(9)10;1-5-6-7(2,3)4/h1-4,8H,(H,9,10);5H,1,6H2,2-4H3/q;+1/p-1.
What are the key properties of 2-carboxyphenolate;trimethyl(prop-2-enyl)azanium?
2-carboxyphenolate;trimethyl(prop-2-enyl)azanium has a molecular weight of 237.30 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;trimethyl(prop-2-enyl)azanium is sourced from PubChem (CID 70450706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).