tributyl-(2-dodecoxy-2-oxoethyl)azanium

C26H54NO2+ — CID 3654865

IUPACtributyl-(2-dodecoxy-2-oxoethyl)azanium
SMILESCCCCCCCCCCCCOC(=O)C[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C26H54NO2/c1-5-9-13-14-15-16-17-18-19-20-24-29-26(28)25-27(21-10-6-2,22-11-7-3)23-12-8-4/h5-25H2,1-4H3/q+1
InChIKeyBPGKWEKONAHTAM-UHFFFAOYSA-N
MW412.72 g/mol
LogP7.67
Rot. Bonds22

About tributyl-(2-dodecoxy-2-oxoethyl)azanium

tributyl-(2-dodecoxy-2-oxoethyl)azanium (PubChem CID 3654865) has the molecular formula C26H54NO2+ and a molecular weight of 412.72 g/mol. Its IUPAC name is tributyl-(2-dodecoxy-2-oxoethyl)azanium.

Molecular Properties

Compound Nametributyl-(2-dodecoxy-2-oxoethyl)azanium
PubChem CID3654865
Molecular FormulaC26H54NO2+
Molecular Weight412.72 g/mol
Exact Mass412.41
IUPAC Nametributyl-(2-dodecoxy-2-oxoethyl)azanium
SMILESCCCCCCCCCCCCOC(=O)C[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C26H54NO2/c1-5-9-13-14-15-16-17-18-19-20-24-29-26(28)25-27(21-10-6-2,22-11-7-3)23-12-8-4/h5-25H2,1-4H3/q+1
InChIKeyBPGKWEKONAHTAM-UHFFFAOYSA-N
XLogP7.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.72
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

(2-dodecoxy-2-oxoethyl)-tris(2-hydroxyethyl)azanium
CID 100972951
(2-decoxy-2-oxoethyl)-triethylazanium
CID 3090772
(2-decoxy-2-oxoethyl)-triethylazanium chloride
CID 12573194
(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride
CID 156594940
hexacosyl 2-hydroxyacetate
CID 156789960
tributyl(2-hexadecanoyloxyethyl)azanium
CID 10951736
(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
CID 5237040
1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium
CID 175021440
CID 87119570
CID 87119570
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861

Frequently Asked Questions

What is the IUPAC name of tributyl-(2-dodecoxy-2-oxoethyl)azanium?
The IUPAC name of tributyl-(2-dodecoxy-2-oxoethyl)azanium (CID 3654865) is tributyl-(2-dodecoxy-2-oxoethyl)azanium.
What is the SMILES notation for tributyl-(2-dodecoxy-2-oxoethyl)azanium?
The canonical SMILES for tributyl-(2-dodecoxy-2-oxoethyl)azanium is CCCCCCCCCCCCOC(=O)C[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of tributyl-(2-dodecoxy-2-oxoethyl)azanium?
The InChIKey is BPGKWEKONAHTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54NO2/c1-5-9-13-14-15-16-17-18-19-20-24-29-26(28)25-27(21-10-6-2,22-11-7-3)23-12-8-4/h5-25H2,1-4H3/q+1.
What are the key properties of tributyl-(2-dodecoxy-2-oxoethyl)azanium?
tributyl-(2-dodecoxy-2-oxoethyl)azanium has a molecular weight of 412.72 g/mol, XLogP of 7.67, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-(2-dodecoxy-2-oxoethyl)azanium is sourced from PubChem (CID 3654865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).