tributyl-[3-[butyl-[3-(2-ethylhexoxy)-3-oxopropyl]amino]propyl]azanium

C30H63N2O2+ — CID 88544094

IUPACtributyl-[3-[butyl-[3-(2-ethylhexoxy)-3-oxopropyl]amino]propyl]azanium
SMILESCCCCC(CC)COC(=O)CCN(CCCC)CCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C30H63N2O2/c1-7-13-19-29(12-6)28-34-30(33)20-23-31(21-14-8-2)22-18-27-32(24-15-9-3,25-16-10-4)26-17-11-5/h29H,7-28H2,1-6H3/q+1
InChIKeyLYYJSRYJDVMWFS-UHFFFAOYSA-N
MW483.85 g/mol
LogP7.85
Rot. Bonds25

About tributyl-[3-[butyl-[3-(2-ethylhexoxy)-3-oxopropyl]amino]propyl]azanium

tributyl-[3-[butyl-[3-(2-ethylhexoxy)-3-oxopropyl]amino]propyl]azanium (PubChem CID 88544094) has the molecular formula C30H63N2O2+ and a molecular weight of 483.85 g/mol. Its IUPAC name is tributyl-[3-[butyl-[3-(2-ethylhexoxy)-3-oxopropyl]amino]propyl]azanium.

Molecular Properties

Compound Nametributyl-[3-[butyl-[3-(2-ethylhexoxy)-3-oxopropyl]amino]propyl]azanium
PubChem CID88544094
Molecular FormulaC30H63N2O2+
Molecular Weight483.85 g/mol
Exact Mass483.49
IUPAC Nametributyl-[3-[butyl-[3-(2-ethylhexoxy)-3-oxopropyl]amino]propyl]azanium
SMILESCCCCC(CC)COC(=O)CCN(CCCC)CCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C30H63N2O2/c1-7-13-19-29(12-6)28-34-30(33)20-23-31(21-14-8-2)22-18-27-32(24-15-9-3,25-16-10-4)26-17-11-5/h29H,7-28H2,1-6H3/q+1
InChIKeyLYYJSRYJDVMWFS-UHFFFAOYSA-N
XLogP7.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.85
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 3-[3-(dibutylamino)propylamino]propanoate
CID 88536774
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 3-[acetyl(dodecyl)amino]propanoate
CID 11418462
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
decan-5-yl 10-[(10-decan-5-yloxy-10-oxodecyl)-[2-(dimethylamino)ethyl]amino]decanoate;ethane;2-ethylhexyl 10-[2-(dimethylamino)ethyl-[10-(2-ethylhexoxy)-10-oxodecyl]amino]decanoate
CID 142372042
butyl 3-[butyl(2-ethylhexyl)amino]propanoate
CID 87784711
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509

Frequently Asked Questions

What is the IUPAC name of tributyl-[3-[butyl-[3-(2-ethylhexoxy)-3-oxopropyl]amino]propyl]azanium?
The IUPAC name of tributyl-[3-[butyl-[3-(2-ethylhexoxy)-3-oxopropyl]amino]propyl]azanium (CID 88544094) is tributyl-[3-[butyl-[3-(2-ethylhexoxy)-3-oxopropyl]amino]propyl]azanium.
What is the SMILES notation for tributyl-[3-[butyl-[3-(2-ethylhexoxy)-3-oxopropyl]amino]propyl]azanium?
The canonical SMILES for tributyl-[3-[butyl-[3-(2-ethylhexoxy)-3-oxopropyl]amino]propyl]azanium is CCCCC(CC)COC(=O)CCN(CCCC)CCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of tributyl-[3-[butyl-[3-(2-ethylhexoxy)-3-oxopropyl]amino]propyl]azanium?
The InChIKey is LYYJSRYJDVMWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H63N2O2/c1-7-13-19-29(12-6)28-34-30(33)20-23-31(21-14-8-2)22-18-27-32(24-15-9-3,25-16-10-4)26-17-11-5/h29H,7-28H2,1-6H3/q+1.
What are the key properties of tributyl-[3-[butyl-[3-(2-ethylhexoxy)-3-oxopropyl]amino]propyl]azanium?
tributyl-[3-[butyl-[3-(2-ethylhexoxy)-3-oxopropyl]amino]propyl]azanium has a molecular weight of 483.85 g/mol, XLogP of 7.85, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[3-[butyl-[3-(2-ethylhexoxy)-3-oxopropyl]amino]propyl]azanium is sourced from PubChem (CID 88544094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).