ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium

C14H21N2O4+ — CID 176852109

IUPACethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium
SMILESCC[N+](C)(C)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N2O4/c1-4-16(2,3)11-5-6-14(17)20-13-9-7-12(8-10-13)15(18)19/h7-10H,4-6,11H2,1-3H3/q+1
InChIKeyKNWFSQWEEJQTEM-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.38
Rot. Bonds7

About ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium

ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium (PubChem CID 176852109) has the molecular formula C14H21N2O4+ and a molecular weight of 281.33 g/mol. Its IUPAC name is ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium.

Molecular Properties

Compound Nameethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium
PubChem CID176852109
Molecular FormulaC14H21N2O4+
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Nameethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium
SMILESCC[N+](C)(C)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N2O4/c1-4-16(2,3)11-5-6-14(17)20-13-9-7-12(8-10-13)15(18)19/h7-10H,4-6,11H2,1-3H3/q+1
InChIKeyKNWFSQWEEJQTEM-UHFFFAOYSA-N
XLogP2.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) hexacosanoate
CID 10907416
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
(4-nitrophenyl) 3-butanoylsulfanylpropanoate
CID 57131365
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565
[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate
CID 100914903
1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate
CID 91695100
(4-nitrophenyl) pent-4-ynoate
CID 59471197
bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
CID 145459160
CID 174317395
CID 174317395

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium?
The IUPAC name of ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium (CID 176852109) is ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium.
What is the SMILES notation for ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium?
The canonical SMILES for ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium is CC[N+](C)(C)CCCC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium?
The InChIKey is KNWFSQWEEJQTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N2O4/c1-4-16(2,3)11-5-6-14(17)20-13-9-7-12(8-10-13)15(18)19/h7-10H,4-6,11H2,1-3H3/q+1.
What are the key properties of ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium?
ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium has a molecular weight of 281.33 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium is sourced from PubChem (CID 176852109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).