dibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium

C21H44NO3+ — CID 101276627

IUPACdibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium
SMILESCCCCCCC(O)C[N+](CCCC)(CCCC)CCCCC(=O)O
InChIInChI=1S/C21H43NO3/c1-4-7-10-11-14-20(23)19-22(16-8-5-2,17-9-6-3)18-13-12-15-21(24)25/h20,23H,4-19H2,1-3H3/p+1
InChIKeyDVQJXIVTIGHIOR-UHFFFAOYSA-O
MW358.59 g/mol
LogP4.99
Rot. Bonds18

About dibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium

dibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium (PubChem CID 101276627) has the molecular formula C21H44NO3+ and a molecular weight of 358.59 g/mol. Its IUPAC name is dibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium.

Molecular Properties

Compound Namedibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium
PubChem CID101276627
Molecular FormulaC21H44NO3+
Molecular Weight358.59 g/mol
Exact Mass358.33
IUPAC Namedibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium
SMILESCCCCCCC(O)C[N+](CCCC)(CCCC)CCCCC(=O)O
InChIInChI=1S/C21H43NO3/c1-4-7-10-11-14-20(23)19-22(16-8-5-2,17-9-6-3)18-13-12-15-21(24)25/h20,23H,4-19H2,1-3H3/p+1
InChIKeyDVQJXIVTIGHIOR-UHFFFAOYSA-O
XLogP4.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.59
LogP ≤ 54.99
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

3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium
CID 101276071
(7S)-7-hydroxyoctadecanoic acid
CID 162672751
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
(8S)-8-hydroxytetradecanoic acid
CID 123133458
12-hydroxyheptacosanoic acid
CID 169276954

Frequently Asked Questions

What is the IUPAC name of dibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium?
The IUPAC name of dibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium (CID 101276627) is dibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium.
What is the SMILES notation for dibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium?
The canonical SMILES for dibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium is CCCCCCC(O)C[N+](CCCC)(CCCC)CCCCC(=O)O.
What is the InChIKey of dibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium?
The InChIKey is DVQJXIVTIGHIOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H43NO3/c1-4-7-10-11-14-20(23)19-22(16-8-5-2,17-9-6-3)18-13-12-15-21(24)25/h20,23H,4-19H2,1-3H3/p+1.
What are the key properties of dibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium?
dibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium has a molecular weight of 358.59 g/mol, XLogP of 4.99, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(4-carboxybutyl)-(2-hydroxyoctyl)azanium is sourced from PubChem (CID 101276627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).