pentanedioic acid;tetrabutylazanium

C21H44NO4+ — CID 87067487

IUPACpentanedioic acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(O)CCCC(=O)O
InChIInChI=1S/C16H36N.C5H8O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;6-4(7)2-1-3-5(8)9/h5-16H2,1-4H3;1-3H2,(H,6,7)(H,8,9)/q+1;
InChIKeyCUZXIJGJUBBUFU-UHFFFAOYSA-N
MW374.59 g/mol
LogP5.33
Rot. Bonds16

About pentanedioic acid;tetrabutylazanium

pentanedioic acid;tetrabutylazanium (PubChem CID 87067487) has the molecular formula C21H44NO4+ and a molecular weight of 374.59 g/mol. Its IUPAC name is pentanedioic acid;tetrabutylazanium.

Molecular Properties

Compound Namepentanedioic acid;tetrabutylazanium
PubChem CID87067487
Molecular FormulaC21H44NO4+
Molecular Weight374.59 g/mol
Exact Mass374.33
IUPAC Namepentanedioic acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(O)CCCC(=O)O
InChIInChI=1S/C16H36N.C5H8O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;6-4(7)2-1-3-5(8)9/h5-16H2,1-4H3;1-3H2,(H,6,7)(H,8,9)/q+1;
InChIKeyCUZXIJGJUBBUFU-UHFFFAOYSA-N
XLogP5.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

hexadecanoic acid;pentanedioic acid
CID 159789250
CID 87085873
CID 87085873
CID 131879408
CID 131879408
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
butane;hexanoic acid
CID 87467677
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
icosane;pentanoic acid
CID 159151393

Frequently Asked Questions

What is the IUPAC name of pentanedioic acid;tetrabutylazanium?
The IUPAC name of pentanedioic acid;tetrabutylazanium (CID 87067487) is pentanedioic acid;tetrabutylazanium.
What is the SMILES notation for pentanedioic acid;tetrabutylazanium?
The canonical SMILES for pentanedioic acid;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)CCCC(=O)O.
What is the InChIKey of pentanedioic acid;tetrabutylazanium?
The InChIKey is CUZXIJGJUBBUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C5H8O4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;6-4(7)2-1-3-5(8)9/h5-16H2,1-4H3;1-3H2,(H,6,7)(H,8,9)/q+1;.
What are the key properties of pentanedioic acid;tetrabutylazanium?
pentanedioic acid;tetrabutylazanium has a molecular weight of 374.59 g/mol, XLogP of 5.33, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentanedioic acid;tetrabutylazanium is sourced from PubChem (CID 87067487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).