docosanoic acid;N,N',N'-trimethylpropane-1,3-diamine

C28H60N2O2 — CID 172819174

IUPACdocosanoic acid;N,N',N'-trimethylpropane-1,3-diamine
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.CNCCCN(C)C
InChIInChI=1S/C22H44O2.C6H16N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-7-5-4-6-8(2)3/h2-21H2,1H3,(H,23,24);7H,4-6H2,1-3H3
InChIKeyTZJRAKVHZFSQMU-UHFFFAOYSA-N
MW456.80 g/mol
LogP8.05
Rot. Bonds24

About docosanoic acid;N,N',N'-trimethylpropane-1,3-diamine

docosanoic acid;N,N',N'-trimethylpropane-1,3-diamine (PubChem CID 172819174) has the molecular formula C28H60N2O2 and a molecular weight of 456.80 g/mol. Its IUPAC name is docosanoic acid;N,N',N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound Namedocosanoic acid;N,N',N'-trimethylpropane-1,3-diamine
PubChem CID172819174
Molecular FormulaC28H60N2O2
Molecular Weight456.80 g/mol
Exact Mass456.47
IUPAC Namedocosanoic acid;N,N',N'-trimethylpropane-1,3-diamine
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.CNCCCN(C)C
InChIInChI=1S/C22H44O2.C6H16N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-7-5-4-6-8(2)3/h2-21H2,1H3,(H,23,24);7H,4-6H2,1-3H3
InChIKeyTZJRAKVHZFSQMU-UHFFFAOYSA-N
XLogP8.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 175605017
N'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid
CID 172710538
N',N'-dimethylpropane-1,3-diamine;octanoic acid
CID 172808646
decanoic acid;N',N'-dimethylpropane-1,3-diamine
CID 172855493
docosanoic acid;N-methylmethanamine
CID 87854967
6-(methylamino)hexanoic acid
CID 4989372
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CID 57488644
CID 57488644

Frequently Asked Questions

What is the IUPAC name of docosanoic acid;N,N',N'-trimethylpropane-1,3-diamine?
The IUPAC name of docosanoic acid;N,N',N'-trimethylpropane-1,3-diamine (CID 172819174) is docosanoic acid;N,N',N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for docosanoic acid;N,N',N'-trimethylpropane-1,3-diamine?
The canonical SMILES for docosanoic acid;N,N',N'-trimethylpropane-1,3-diamine is CCCCCCCCCCCCCCCCCCCCCC(=O)O.CNCCCN(C)C.
What is the InChIKey of docosanoic acid;N,N',N'-trimethylpropane-1,3-diamine?
The InChIKey is TZJRAKVHZFSQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.C6H16N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-7-5-4-6-8(2)3/h2-21H2,1H3,(H,23,24);7H,4-6H2,1-3H3.
What are the key properties of docosanoic acid;N,N',N'-trimethylpropane-1,3-diamine?
docosanoic acid;N,N',N'-trimethylpropane-1,3-diamine has a molecular weight of 456.80 g/mol, XLogP of 8.05, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for docosanoic acid;N,N',N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 172819174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).