docos-13-ynoate;bis(trimethylazanium);chloride

C28H59ClN2O2 — CID 141426777

IUPACdocos-13-ynoate;bis(trimethylazanium);chloride
SMILESCCCCCCCCC#CCCCCCCCCCCCC(=O)[O-].C[NH+](C)C.C[NH+](C)C.[Cl-]
InChIInChI=1S/C22H40O2.2C3H9N.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*1-4(2)3;/h2-8,11-21H2,1H3,(H,23,24);2*1-3H3;1H
InChIKeyHOQFCRFEHBGNDB-UHFFFAOYSA-N
MW491.25 g/mol
LogP0.31
Rot. Bonds17

About docos-13-ynoate;bis(trimethylazanium);chloride

docos-13-ynoate;bis(trimethylazanium);chloride (PubChem CID 141426777) has the molecular formula C28H59ClN2O2 and a molecular weight of 491.25 g/mol. Its IUPAC name is docos-13-ynoate;bis(trimethylazanium);chloride.

Molecular Properties

Compound Namedocos-13-ynoate;bis(trimethylazanium);chloride
PubChem CID141426777
Molecular FormulaC28H59ClN2O2
Molecular Weight491.25 g/mol
Exact Mass490.43
IUPAC Namedocos-13-ynoate;bis(trimethylazanium);chloride
SMILESCCCCCCCCC#CCCCCCCCCCCCC(=O)[O-].C[NH+](C)C.C[NH+](C)C.[Cl-]
InChIInChI=1S/C22H40O2.2C3H9N.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*1-4(2)3;/h2-8,11-21H2,1H3,(H,23,24);2*1-3H3;1H
InChIKeyHOQFCRFEHBGNDB-UHFFFAOYSA-N
XLogP0.31
TPSA49.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.25
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of docos-13-ynoate;bis(trimethylazanium);chloride?
The IUPAC name of docos-13-ynoate;bis(trimethylazanium);chloride (CID 141426777) is docos-13-ynoate;bis(trimethylazanium);chloride.
What is the SMILES notation for docos-13-ynoate;bis(trimethylazanium);chloride?
The canonical SMILES for docos-13-ynoate;bis(trimethylazanium);chloride is CCCCCCCCC#CCCCCCCCCCCCC(=O)[O-].C[NH+](C)C.C[NH+](C)C.[Cl-].
What is the InChIKey of docos-13-ynoate;bis(trimethylazanium);chloride?
The InChIKey is HOQFCRFEHBGNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2.2C3H9N.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*1-4(2)3;/h2-8,11-21H2,1H3,(H,23,24);2*1-3H3;1H.
What are the key properties of docos-13-ynoate;bis(trimethylazanium);chloride?
docos-13-ynoate;bis(trimethylazanium);chloride has a molecular weight of 491.25 g/mol, XLogP of 0.31, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docos-13-ynoate;bis(trimethylazanium);chloride is sourced from PubChem (CID 141426777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).