docosanoate;bis(3-hydroxypropylazanium);chloride

C28H63ClN2O4 — CID 155619144

IUPACdocosanoate;bis(3-hydroxypropylazanium);chloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Cl-].[NH3+]CCCO.[NH3+]CCCO
InChIInChI=1S/C22H44O2.2C3H9NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;2*4-2-1-3-5;/h2-21H2,1H3,(H,23,24);2*5H,1-4H2;1H
InChIKeyQKCUOGYNOMRMCE-UHFFFAOYSA-N
MW527.28 g/mol
LogP0.78
Rot. Bonds24

About docosanoate;bis(3-hydroxypropylazanium);chloride

docosanoate;bis(3-hydroxypropylazanium);chloride (PubChem CID 155619144) has the molecular formula C28H63ClN2O4 and a molecular weight of 527.28 g/mol. Its IUPAC name is docosanoate;bis(3-hydroxypropylazanium);chloride.

Molecular Properties

Compound Namedocosanoate;bis(3-hydroxypropylazanium);chloride
PubChem CID155619144
Molecular FormulaC28H63ClN2O4
Molecular Weight527.28 g/mol
Exact Mass526.45
IUPAC Namedocosanoate;bis(3-hydroxypropylazanium);chloride
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Cl-].[NH3+]CCCO.[NH3+]CCCO
InChIInChI=1S/C22H44O2.2C3H9NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;2*4-2-1-3-5;/h2-21H2,1H3,(H,23,24);2*5H,1-4H2;1H
InChIKeyQKCUOGYNOMRMCE-UHFFFAOYSA-N
XLogP0.78
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.28
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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sodium;dodecan-1-ol;octadecanoate
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molybdenum(4+);tetrakis(octanoate)
CID 14048363
sodium;dodecanoate;ethane-1,2-diol
CID 23720166
magnesium;octanoate;chloride
CID 172837629
dicalcium;octadecanoate;chloride
CID 161460201
bis(octadecanoate);platinum(2+)
CID 87233709
CID 23623890
CID 23623890
octadecanoate
CID 3033836
(Z)-octadec-9-enoate;octylazanium
CID 135289707

Frequently Asked Questions

What is the IUPAC name of docosanoate;bis(3-hydroxypropylazanium);chloride?
The IUPAC name of docosanoate;bis(3-hydroxypropylazanium);chloride (CID 155619144) is docosanoate;bis(3-hydroxypropylazanium);chloride.
What is the SMILES notation for docosanoate;bis(3-hydroxypropylazanium);chloride?
The canonical SMILES for docosanoate;bis(3-hydroxypropylazanium);chloride is CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Cl-].[NH3+]CCCO.[NH3+]CCCO.
What is the InChIKey of docosanoate;bis(3-hydroxypropylazanium);chloride?
The InChIKey is QKCUOGYNOMRMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.2C3H9NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;2*4-2-1-3-5;/h2-21H2,1H3,(H,23,24);2*5H,1-4H2;1H.
What are the key properties of docosanoate;bis(3-hydroxypropylazanium);chloride?
docosanoate;bis(3-hydroxypropylazanium);chloride has a molecular weight of 527.28 g/mol, XLogP of 0.78, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for docosanoate;bis(3-hydroxypropylazanium);chloride is sourced from PubChem (CID 155619144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).