2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium

C13H26NO3+ — CID 101276722

IUPAC2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium
SMILESC=CCCCCC(O)C[N+](C)(C)CCC(=O)O
InChIInChI=1S/C13H25NO3/c1-4-5-6-7-8-12(15)11-14(2,3)10-9-13(16)17/h4,12,15H,1,5-11H2,2-3H3/p+1
InChIKeyGMWNLHSCKYYJRN-UHFFFAOYSA-O
MW244.35 g/mol
LogP1.64
Rot. Bonds10

About 2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium

2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium (PubChem CID 101276722) has the molecular formula C13H26NO3+ and a molecular weight of 244.35 g/mol. Its IUPAC name is 2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium.

Molecular Properties

Compound Name2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium
PubChem CID101276722
Molecular FormulaC13H26NO3+
Molecular Weight244.35 g/mol
Exact Mass244.19
IUPAC Name2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium
SMILESC=CCCCCC(O)C[N+](C)(C)CCC(=O)O
InChIInChI=1S/C13H25NO3/c1-4-5-6-7-8-12(15)11-14(2,3)10-9-13(16)17/h4,12,15H,1,5-11H2,2-3H3/p+1
InChIKeyGMWNLHSCKYYJRN-UHFFFAOYSA-O
XLogP1.64
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[2-Hydroxyhex-5-enyl(methyl)amino]acetic acid
CID 88100974
Carboxymethyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
CID 101276038
1-Carboxyethyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
CID 101276046
2-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium
CID 101276053
2-Carboxyethyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
CID 101276054
1-Carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
CID 101276062
2-carboxypropyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium
CID 101276069
2-Carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
CID 101276070
3-Carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
CID 101276078
2-Carboxybutyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
CID 101276093
2-carboxypropyl-[(E)-2-hydroxyoct-6-enyl]-dipropylazanium
CID 101276449
2-Carboxypropyl-(2-hydroxyoct-7-enyl)-dipropylazanium
CID 101276450

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium?
The IUPAC name of 2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium (CID 101276722) is 2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium.
What is the SMILES notation for 2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium?
The canonical SMILES for 2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium is C=CCCCCC(O)C[N+](C)(C)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium?
The InChIKey is GMWNLHSCKYYJRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25NO3/c1-4-5-6-7-8-12(15)11-14(2,3)10-9-13(16)17/h4,12,15H,1,5-11H2,2-3H3/p+1.
What are the key properties of 2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium?
2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium has a molecular weight of 244.35 g/mol, XLogP of 1.64, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-(2-hydroxyoct-7-enyl)-dimethylazanium is sourced from PubChem (CID 101276722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).