diethyl-(2-nonoxycarbonyloxyethyl)-(2-oxoethyl)azanium;N,2,6-trimethylaniline

C27H49N2O4+ — CID 145006226

IUPACdiethyl-(2-nonoxycarbonyloxyethyl)-(2-oxoethyl)azanium;N,2,6-trimethylaniline
SMILESCCCCCCCCCOC(=O)OCC[N+](CC)(CC)CC=O.CNc1c(C)cccc1C
InChIInChI=1S/C18H36NO4.C9H13N/c1-4-7-8-9-10-11-12-16-22-18(21)23-17-14-19(5-2,6-3)13-15-20;1-7-5-4-6-8(2)9(7)10-3/h15H,4-14,16-17H2,1-3H3;4-6,10H,1-3H3/q+1;
InChIKeyQLPVEBGMHLJIFL-UHFFFAOYSA-N
MW465.70 g/mol
LogP6.29
Rot. Bonds16

About diethyl-(2-nonoxycarbonyloxyethyl)-(2-oxoethyl)azanium;N,2,6-trimethylaniline

diethyl-(2-nonoxycarbonyloxyethyl)-(2-oxoethyl)azanium;N,2,6-trimethylaniline (PubChem CID 145006226) has the molecular formula C27H49N2O4+ and a molecular weight of 465.70 g/mol. Its IUPAC name is diethyl-(2-nonoxycarbonyloxyethyl)-(2-oxoethyl)azanium;N,2,6-trimethylaniline.

Molecular Properties

Compound Namediethyl-(2-nonoxycarbonyloxyethyl)-(2-oxoethyl)azanium;N,2,6-trimethylaniline
PubChem CID145006226
Molecular FormulaC27H49N2O4+
Molecular Weight465.70 g/mol
Exact Mass465.37
IUPAC Namediethyl-(2-nonoxycarbonyloxyethyl)-(2-oxoethyl)azanium;N,2,6-trimethylaniline
SMILESCCCCCCCCCOC(=O)OCC[N+](CC)(CC)CC=O.CNc1c(C)cccc1C
InChIInChI=1S/C18H36NO4.C9H13N/c1-4-7-8-9-10-11-12-16-22-18(21)23-17-14-19(5-2,6-3)13-15-20;1-7-5-4-6-8(2)9(7)10-3/h15H,4-14,16-17H2,1-3H3;4-6,10H,1-3H3/q+1;
InChIKeyQLPVEBGMHLJIFL-UHFFFAOYSA-N
XLogP6.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.70
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 130180537
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium
CID 130180090
octadecyl N-(2,6-dimethylphenyl)carbamate
CID 10002058
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]ethyl nonyl carbonate
CID 130251780
[2-(2,6-dimethylanilino)-2-oxoethyl]-dodecyl-diethylazanium
CID 10007182
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethyl-(2-hexadecanoyloxyethyl)azanium
CID 160753072
trimethyl(2-tetradecoxycarbonyloxyethyl)azanium
CID 86345276
ethyl tetradecyl carbonate
CID 6421505

Frequently Asked Questions

What is the IUPAC name of diethyl-(2-nonoxycarbonyloxyethyl)-(2-oxoethyl)azanium;N,2,6-trimethylaniline?
The IUPAC name of diethyl-(2-nonoxycarbonyloxyethyl)-(2-oxoethyl)azanium;N,2,6-trimethylaniline (CID 145006226) is diethyl-(2-nonoxycarbonyloxyethyl)-(2-oxoethyl)azanium;N,2,6-trimethylaniline.
What is the SMILES notation for diethyl-(2-nonoxycarbonyloxyethyl)-(2-oxoethyl)azanium;N,2,6-trimethylaniline?
The canonical SMILES for diethyl-(2-nonoxycarbonyloxyethyl)-(2-oxoethyl)azanium;N,2,6-trimethylaniline is CCCCCCCCCOC(=O)OCC[N+](CC)(CC)CC=O.CNc1c(C)cccc1C.
What is the InChIKey of diethyl-(2-nonoxycarbonyloxyethyl)-(2-oxoethyl)azanium;N,2,6-trimethylaniline?
The InChIKey is QLPVEBGMHLJIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36NO4.C9H13N/c1-4-7-8-9-10-11-12-16-22-18(21)23-17-14-19(5-2,6-3)13-15-20;1-7-5-4-6-8(2)9(7)10-3/h15H,4-14,16-17H2,1-3H3;4-6,10H,1-3H3/q+1;.
What are the key properties of diethyl-(2-nonoxycarbonyloxyethyl)-(2-oxoethyl)azanium;N,2,6-trimethylaniline?
diethyl-(2-nonoxycarbonyloxyethyl)-(2-oxoethyl)azanium;N,2,6-trimethylaniline has a molecular weight of 465.70 g/mol, XLogP of 6.29, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(2-nonoxycarbonyloxyethyl)-(2-oxoethyl)azanium;N,2,6-trimethylaniline is sourced from PubChem (CID 145006226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).