dodecan-1-olate;tetrabutylazanium

C28H61NO — CID 87237799

IUPACdodecan-1-olate;tetrabutylazanium
SMILESCCCCCCCCCCCC[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C12H25O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-3-4-5-6-7-8-9-10-11-12-13/h5-16H2,1-4H3;2-12H2,1H3/q+1;-1
InChIKeyPPVXNBCFAMYQOA-UHFFFAOYSA-N
MW427.80 g/mol
LogP8.27
Rot. Bonds22

About dodecan-1-olate;tetrabutylazanium

dodecan-1-olate;tetrabutylazanium (PubChem CID 87237799) has the molecular formula C28H61NO and a molecular weight of 427.80 g/mol. Its IUPAC name is dodecan-1-olate;tetrabutylazanium.

Molecular Properties

Compound Namedodecan-1-olate;tetrabutylazanium
PubChem CID87237799
Molecular FormulaC28H61NO
Molecular Weight427.80 g/mol
Exact Mass427.48
IUPAC Namedodecan-1-olate;tetrabutylazanium
SMILESCCCCCCCCCCCC[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C12H25O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-3-4-5-6-7-8-9-10-11-12-13/h5-16H2,1-4H3;2-12H2,1H3/q+1;-1
InChIKeyPPVXNBCFAMYQOA-UHFFFAOYSA-N
XLogP8.27
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.80
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecan-1-olate;tetrabutylazanium?
The IUPAC name of dodecan-1-olate;tetrabutylazanium (CID 87237799) is dodecan-1-olate;tetrabutylazanium.
What is the SMILES notation for dodecan-1-olate;tetrabutylazanium?
The canonical SMILES for dodecan-1-olate;tetrabutylazanium is CCCCCCCCCCCC[O-].CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of dodecan-1-olate;tetrabutylazanium?
The InChIKey is PPVXNBCFAMYQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C12H25O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-3-4-5-6-7-8-9-10-11-12-13/h5-16H2,1-4H3;2-12H2,1H3/q+1;-1.
What are the key properties of dodecan-1-olate;tetrabutylazanium?
dodecan-1-olate;tetrabutylazanium has a molecular weight of 427.80 g/mol, XLogP of 8.27, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-olate;tetrabutylazanium is sourced from PubChem (CID 87237799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).