(1-carboxy-2-hexyltridec-4-enyl)-trimethylazanium

C23H46NO2+ — CID 57188430

IUPAC(1-carboxy-2-hexyltridec-4-enyl)-trimethylazanium
SMILESCCCCCCCCC=CCC(CCCCCC)C(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C23H45NO2/c1-6-8-10-12-13-14-15-16-18-20-21(19-17-11-9-7-2)22(23(25)26)24(3,4)5/h16,18,21-22H,6-15,17,19-20H2,1-5H3/p+1
InChIKeyJSLYHTFURBJYSL-UHFFFAOYSA-O
MW368.63 g/mol
LogP6.43
Rot. Bonds17

About (1-carboxy-2-hexyltridec-4-enyl)-trimethylazanium

(1-carboxy-2-hexyltridec-4-enyl)-trimethylazanium (PubChem CID 57188430) has the molecular formula C23H46NO2+ and a molecular weight of 368.63 g/mol. Its IUPAC name is (1-carboxy-2-hexyltridec-4-enyl)-trimethylazanium.

Molecular Properties

Compound Name(1-carboxy-2-hexyltridec-4-enyl)-trimethylazanium
PubChem CID57188430
Molecular FormulaC23H46NO2+
Molecular Weight368.63 g/mol
Exact Mass368.35
IUPAC Name(1-carboxy-2-hexyltridec-4-enyl)-trimethylazanium
SMILESCCCCCCCCC=CCC(CCCCCC)C(C(=O)O)[N+](C)(C)C
InChIInChI=1S/C23H45NO2/c1-6-8-10-12-13-14-15-16-18-20-21(19-17-11-9-7-2)22(23(25)26)24(3,4)5/h16,18,21-22H,6-15,17,19-20H2,1-5H3/p+1
InChIKeyJSLYHTFURBJYSL-UHFFFAOYSA-O
XLogP6.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 56.43
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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Frequently Asked Questions

What is the IUPAC name of (1-carboxy-2-hexyltridec-4-enyl)-trimethylazanium?
The IUPAC name of (1-carboxy-2-hexyltridec-4-enyl)-trimethylazanium (CID 57188430) is (1-carboxy-2-hexyltridec-4-enyl)-trimethylazanium.
What is the SMILES notation for (1-carboxy-2-hexyltridec-4-enyl)-trimethylazanium?
The canonical SMILES for (1-carboxy-2-hexyltridec-4-enyl)-trimethylazanium is CCCCCCCCC=CCC(CCCCCC)C(C(=O)O)[N+](C)(C)C.
What is the InChIKey of (1-carboxy-2-hexyltridec-4-enyl)-trimethylazanium?
The InChIKey is JSLYHTFURBJYSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H45NO2/c1-6-8-10-12-13-14-15-16-18-20-21(19-17-11-9-7-2)22(23(25)26)24(3,4)5/h16,18,21-22H,6-15,17,19-20H2,1-5H3/p+1.
What are the key properties of (1-carboxy-2-hexyltridec-4-enyl)-trimethylazanium?
(1-carboxy-2-hexyltridec-4-enyl)-trimethylazanium has a molecular weight of 368.63 g/mol, XLogP of 6.43, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-2-hexyltridec-4-enyl)-trimethylazanium is sourced from PubChem (CID 57188430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).