trimethyl-[3-(2-nitrophenoxy)propyl]azanium

C12H19N2O3+ — CID 57430028

IUPACtrimethyl-[3-(2-nitrophenoxy)propyl]azanium
SMILESC[N+](C)(C)CCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N2O3/c1-14(2,3)9-6-10-17-12-8-5-4-7-11(12)13(15)16/h4-5,7-8H,6,9-10H2,1-3H3/q+1
InChIKeyRVADWYPCZXRSSI-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.07
Rot. Bonds6

About trimethyl-[3-(2-nitrophenoxy)propyl]azanium

trimethyl-[3-(2-nitrophenoxy)propyl]azanium (PubChem CID 57430028) has the molecular formula C12H19N2O3+ and a molecular weight of 239.29 g/mol. Its IUPAC name is trimethyl-[3-(2-nitrophenoxy)propyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-(2-nitrophenoxy)propyl]azanium
PubChem CID57430028
Molecular FormulaC12H19N2O3+
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Nametrimethyl-[3-(2-nitrophenoxy)propyl]azanium
SMILESC[N+](C)(C)CCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N2O3/c1-14(2,3)9-6-10-17-12-8-5-4-7-11(12)13(15)16/h4-5,7-8H,6,9-10H2,1-3H3/q+1
InChIKeyRVADWYPCZXRSSI-UHFFFAOYSA-N
XLogP2.07
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-nitrophenoxy)propan-1-ol
CID 18791292
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
1-(3,3-dimethylbutoxy)-2-nitrobenzene
CID 112827923
1-(3-methylbutoxy)-2-nitrobenzene
CID 66612844
1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene
CID 2899468
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 15105139
2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]aniline
CID 21205906
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
5-(2-nitrophenoxy)pentanenitrile
CID 60645555

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(2-nitrophenoxy)propyl]azanium?
The IUPAC name of trimethyl-[3-(2-nitrophenoxy)propyl]azanium (CID 57430028) is trimethyl-[3-(2-nitrophenoxy)propyl]azanium.
What is the SMILES notation for trimethyl-[3-(2-nitrophenoxy)propyl]azanium?
The canonical SMILES for trimethyl-[3-(2-nitrophenoxy)propyl]azanium is C[N+](C)(C)CCCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of trimethyl-[3-(2-nitrophenoxy)propyl]azanium?
The InChIKey is RVADWYPCZXRSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N2O3/c1-14(2,3)9-6-10-17-12-8-5-4-7-11(12)13(15)16/h4-5,7-8H,6,9-10H2,1-3H3/q+1.
What are the key properties of trimethyl-[3-(2-nitrophenoxy)propyl]azanium?
trimethyl-[3-(2-nitrophenoxy)propyl]azanium has a molecular weight of 239.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(2-nitrophenoxy)propyl]azanium is sourced from PubChem (CID 57430028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).