trimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium

C25H35N2O5+ — CID 11541460

IUPACtrimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium
SMILESC[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCOc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C25H35N2O5/c1-27(2,3)22-16-14-21(15-17-22)20-25(28)32-19-11-7-5-4-6-10-18-31-24-13-9-8-12-23(24)26(29)30/h8-9,12-17H,4-7,10-11,18-20H2,1-3H3/q+1
InChIKeyOHDNOWPAFRLJAW-UHFFFAOYSA-N
MW443.56 g/mol
LogP5.30
Rot. Bonds14

About trimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium

trimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium (PubChem CID 11541460) has the molecular formula C25H35N2O5+ and a molecular weight of 443.56 g/mol. Its IUPAC name is trimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium
PubChem CID11541460
Molecular FormulaC25H35N2O5+
Molecular Weight443.56 g/mol
Exact Mass443.25
IUPAC Nametrimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium
SMILESC[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCOc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C25H35N2O5/c1-27(2,3)22-16-14-21(15-17-22)20-25(28)32-19-11-7-5-4-6-10-18-31-24-13-9-8-12-23(24)26(29)30/h8-9,12-17H,4-7,10-11,18-20H2,1-3H3/q+1
InChIKeyOHDNOWPAFRLJAW-UHFFFAOYSA-N
XLogP5.30
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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

trimethyl-[3-(2-nitrophenoxy)propyl]azanium
CID 57430028
trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide
CID 10210200
11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene
CID 2899468
trimethyl-[4-[2-[7-(2-methylindol-1-yl)heptoxy]-2-oxoethyl]phenyl]azanium
CID 20762058
5-(2-nitrophenoxy)pentanehydrazide
CID 63576866
8-(2-nitrophenoxy)octyl pyridine-3-carboxylate
CID 11624923
4-(2-nitrophenoxy)butane-1-sulfonic acid
CID 18954140
2-hydroxyethyl-[6-(2-nitrophenoxy)hexyl]azanium
CID 2249773

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium?
The IUPAC name of trimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium (CID 11541460) is trimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium.
What is the SMILES notation for trimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium?
The canonical SMILES for trimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium is C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCOc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of trimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium?
The InChIKey is OHDNOWPAFRLJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N2O5/c1-27(2,3)22-16-14-21(15-17-22)20-25(28)32-19-11-7-5-4-6-10-18-31-24-13-9-8-12-23(24)26(29)30/h8-9,12-17H,4-7,10-11,18-20H2,1-3H3/q+1.
What are the key properties of trimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium?
trimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium has a molecular weight of 443.56 g/mol, XLogP of 5.30, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[2-[8-(2-nitrophenoxy)octoxy]-2-oxoethyl]phenyl]azanium is sourced from PubChem (CID 11541460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).