bis(2-decyltetradecanoate);bis(tributylazanium)

C72H150N2O4 — CID 161307168

IUPACbis(2-decyltetradecanoate);bis(tributylazanium)
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)C(=O)[O-].CCCCCCCCCCCCC(CCCCCCCCCC)C(=O)[O-].CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC
InChIInChI=1S/2C24H48O2.2C12H27N/c2*1-3-5-7-9-11-13-14-16-18-20-22-23(24(25)26)21-19-17-15-12-10-8-6-4-2;2*1-4-7-10-13(11-8-5-2)12-9-6-3/h2*23H,3-22H2,1-2H3,(H,25,26);2*4-12H2,1-3H3
InChIKeyVIKGWRLUBAVUGW-UHFFFAOYSA-N
MW1108.00 g/mol
LogP18.93
Rot. Bonds60

About bis(2-decyltetradecanoate);bis(tributylazanium)

bis(2-decyltetradecanoate);bis(tributylazanium) (PubChem CID 161307168) has the molecular formula C72H150N2O4 and a molecular weight of 1108.00 g/mol. Its IUPAC name is bis(2-decyltetradecanoate);bis(tributylazanium).

Molecular Properties

Compound Namebis(2-decyltetradecanoate);bis(tributylazanium)
PubChem CID161307168
Molecular FormulaC72H150N2O4
Molecular Weight1108.00 g/mol
Exact Mass1107.16
IUPAC Namebis(2-decyltetradecanoate);bis(tributylazanium)
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)C(=O)[O-].CCCCCCCCCCCCC(CCCCCCCCCC)C(=O)[O-].CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC
InChIInChI=1S/2C24H48O2.2C12H27N/c2*1-3-5-7-9-11-13-14-16-18-20-22-23(24(25)26)21-19-17-15-12-10-8-6-4-2;2*1-4-7-10-13(11-8-5-2)12-9-6-3/h2*23H,3-22H2,1-2H3,(H,25,26);2*4-12H2,1-3H3
InChIKeyVIKGWRLUBAVUGW-UHFFFAOYSA-N
XLogP18.93
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds60
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.00
LogP ≤ 518.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-decyltetradecanoate);bis(tributylazanium)?
The IUPAC name of bis(2-decyltetradecanoate);bis(tributylazanium) (CID 161307168) is bis(2-decyltetradecanoate);bis(tributylazanium).
What is the SMILES notation for bis(2-decyltetradecanoate);bis(tributylazanium)?
The canonical SMILES for bis(2-decyltetradecanoate);bis(tributylazanium) is CCCCCCCCCCCCC(CCCCCCCCCC)C(=O)[O-].CCCCCCCCCCCCC(CCCCCCCCCC)C(=O)[O-].CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.
What is the InChIKey of bis(2-decyltetradecanoate);bis(tributylazanium)?
The InChIKey is VIKGWRLUBAVUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H48O2.2C12H27N/c2*1-3-5-7-9-11-13-14-16-18-20-22-23(24(25)26)21-19-17-15-12-10-8-6-4-2;2*1-4-7-10-13(11-8-5-2)12-9-6-3/h2*23H,3-22H2,1-2H3,(H,25,26);2*4-12H2,1-3H3.
What are the key properties of bis(2-decyltetradecanoate);bis(tributylazanium)?
bis(2-decyltetradecanoate);bis(tributylazanium) has a molecular weight of 1108.00 g/mol, XLogP of 18.93, 60 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-decyltetradecanoate);bis(tributylazanium) is sourced from PubChem (CID 161307168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).