2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium

C26H54NO3+ — CID 88681848

IUPAC2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCC(=O)O
InChIInChI=1S/C26H53NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)24-27(2,3)23-22-26(29)30/h25,28H,4-24H2,1-3H3/p+1
InChIKeyKQDJWDFICOYGCM-UHFFFAOYSA-O
MW428.72 g/mol
LogP6.94
Rot. Bonds23

About 2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium

2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium (PubChem CID 88681848) has the molecular formula C26H54NO3+ and a molecular weight of 428.72 g/mol. Its IUPAC name is 2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium.

Molecular Properties

Compound Name2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium
PubChem CID88681848
Molecular FormulaC26H54NO3+
Molecular Weight428.72 g/mol
Exact Mass428.41
IUPAC Name2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCC(=O)O
InChIInChI=1S/C26H53NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)24-27(2,3)23-22-26(29)30/h25,28H,4-24H2,1-3H3/p+1
InChIKeyKQDJWDFICOYGCM-UHFFFAOYSA-O
XLogP6.94
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.72
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxytetradecyl-dimethyl-propylazanium
CID 157339013
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium
CID 101276731
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium
CID 88682437
3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium
CID 21259645
5-hydroxyhexadecanoic acid
CID 5312761
20-hydroxyheptacosanoic acid
CID 169277503
(17R)-17-hydroxydocosanoic acid
CID 163071515
10-hydroxyoctadecanoic acid;octadecanoic acid
CID 162177313
4-hydroxyhexadecanoic acid
CID 5282904
14-hydroxypentacosanoic acid
CID 169276940

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium?
The IUPAC name of 2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium (CID 88681848) is 2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium.
What is the SMILES notation for 2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium?
The canonical SMILES for 2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium is CCCCCCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium?
The InChIKey is KQDJWDFICOYGCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H53NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)24-27(2,3)23-22-26(29)30/h25,28H,4-24H2,1-3H3/p+1.
What are the key properties of 2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium?
2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium has a molecular weight of 428.72 g/mol, XLogP of 6.94, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium is sourced from PubChem (CID 88681848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).