4-carboxynon-1-en-4-yl(trimethyl)azanium

C13H26NO2+ — CID 87843000

IUPAC4-carboxynon-1-en-4-yl(trimethyl)azanium
SMILESC=CCC(CCCCC)(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C13H25NO2/c1-6-8-9-11-13(10-7-2,12(15)16)14(3,4)5/h7H,2,6,8-11H2,1,3-5H3/p+1
InChIKeySPIAHIKYCAYSMU-UHFFFAOYSA-O
MW228.36 g/mol
LogP2.67
Rot. Bonds8

About 4-carboxynon-1-en-4-yl(trimethyl)azanium

4-carboxynon-1-en-4-yl(trimethyl)azanium (PubChem CID 87843000) has the molecular formula C13H26NO2+ and a molecular weight of 228.36 g/mol. Its IUPAC name is 4-carboxynon-1-en-4-yl(trimethyl)azanium.

Molecular Properties

Compound Name4-carboxynon-1-en-4-yl(trimethyl)azanium
PubChem CID87843000
Molecular FormulaC13H26NO2+
Molecular Weight228.36 g/mol
Exact Mass228.20
IUPAC Name4-carboxynon-1-en-4-yl(trimethyl)azanium
SMILESC=CCC(CCCCC)(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C13H25NO2/c1-6-8-9-11-13(10-7-2,12(15)16)14(3,4)5/h7H,2,6,8-11H2,1,3-5H3/p+1
InChIKeySPIAHIKYCAYSMU-UHFFFAOYSA-O
XLogP2.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(7-amino-4-carboxyhept-1-en-4-yl)-trimethylazanium
CID 87126494
4-carboxyhexadecan-4-yl(trimethyl)azanium
CID 19607298
[(24Z,27Z)-15-carboxytritriaconta-24,27-dien-15-yl]-trimethylazanium
CID 87390525
2-fluoro-2-prop-2-enyloctadecanoic acid
CID 87607806
non-1-ene-4,4-diol
CID 87592774
ditert-butyl-(5-carboxynonan-5-yl)-methylazanium
CID 57126930
7-hydroxy-7-prop-2-enyldodecan-6-one
CID 88832433
2-pentyl-2-prop-2-enylpropane-1,3-diol
CID 87313857
(1-amino-1-carboxybut-3-enyl)-trimethylazanium
CID 87196062
2-hydroxy-2-pentoxypent-4-enoic acid
CID 87293099
2-carboxytetradecan-2-yl-ethyl-dimethylazanium
CID 22564543
[1-carboxy-1-(methylamino)tridecyl]-trimethylazanium
CID 21252729

Frequently Asked Questions

What is the IUPAC name of 4-carboxynon-1-en-4-yl(trimethyl)azanium?
The IUPAC name of 4-carboxynon-1-en-4-yl(trimethyl)azanium (CID 87843000) is 4-carboxynon-1-en-4-yl(trimethyl)azanium.
What is the SMILES notation for 4-carboxynon-1-en-4-yl(trimethyl)azanium?
The canonical SMILES for 4-carboxynon-1-en-4-yl(trimethyl)azanium is C=CCC(CCCCC)(C(=O)O)[N+](C)(C)C.
What is the InChIKey of 4-carboxynon-1-en-4-yl(trimethyl)azanium?
The InChIKey is SPIAHIKYCAYSMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25NO2/c1-6-8-9-11-13(10-7-2,12(15)16)14(3,4)5/h7H,2,6,8-11H2,1,3-5H3/p+1.
What are the key properties of 4-carboxynon-1-en-4-yl(trimethyl)azanium?
4-carboxynon-1-en-4-yl(trimethyl)azanium has a molecular weight of 228.36 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxynon-1-en-4-yl(trimethyl)azanium is sourced from PubChem (CID 87843000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).