1-[3-[[dimethyl(oxido)azaniumyl]methyl]-5-ethyl-2-octoxyphenyl]-N,N-dimethylmethanamine oxide

C22H40N2O3 — CID 172516328

IUPAC1-[3-[[dimethyl(oxido)azaniumyl]methyl]-5-ethyl-2-octoxyphenyl]-N,N-dimethylmethanamine oxide
SMILESCCCCCCCCOc1c(C[N+](C)(C)[O-])cc(CC)cc1C[N+](C)(C)[O-]
InChIInChI=1S/C22H40N2O3/c1-7-9-10-11-12-13-14-27-22-20(17-23(3,4)25)15-19(8-2)16-21(22)18-24(5,6)26/h15-16H,7-14,17-18H2,1-6H3
InChIKeyHHLSXRPTGBONNJ-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.14
Rot. Bonds13

About 1-[3-[[dimethyl(oxido)azaniumyl]methyl]-5-ethyl-2-octoxyphenyl]-N,N-dimethylmethanamine oxide

1-[3-[[dimethyl(oxido)azaniumyl]methyl]-5-ethyl-2-octoxyphenyl]-N,N-dimethylmethanamine oxide (PubChem CID 172516328) has the molecular formula C22H40N2O3 and a molecular weight of 380.57 g/mol. Its IUPAC name is 1-[3-[[dimethyl(oxido)azaniumyl]methyl]-5-ethyl-2-octoxyphenyl]-N,N-dimethylmethanamine oxide.

Molecular Properties

Compound Name1-[3-[[dimethyl(oxido)azaniumyl]methyl]-5-ethyl-2-octoxyphenyl]-N,N-dimethylmethanamine oxide
PubChem CID172516328
Molecular FormulaC22H40N2O3
Molecular Weight380.57 g/mol
Exact Mass380.30
IUPAC Name1-[3-[[dimethyl(oxido)azaniumyl]methyl]-5-ethyl-2-octoxyphenyl]-N,N-dimethylmethanamine oxide
SMILESCCCCCCCCOc1c(C[N+](C)(C)[O-])cc(CC)cc1C[N+](C)(C)[O-]
InChIInChI=1S/C22H40N2O3/c1-7-9-10-11-12-13-14-27-22-20(17-23(3,4)25)15-19(8-2)16-21(22)18-24(5,6)26/h15-16H,7-14,17-18H2,1-6H3
InChIKeyHHLSXRPTGBONNJ-UHFFFAOYSA-N
XLogP5.14
TPSA55.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N,N'-bis[(5-ethyl-3-methoxy-2-octoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine oxide
CID 172516334
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
methyl-tris[(3,4,5-trioctadecoxyphenyl)methyl]azanium
CID 102527795
diethyl-methyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102579842
5-(chloromethyl)-1-[[5-(chloromethyl)-3-[[5-(chloromethyl)-3-[[5-(chloromethyl)-3-[[5-(chloromethyl)-3-[[5-(chloromethyl)-3-[[5-(chloromethyl)-3-[[5-(chloromethyl)-3-ethyl-2-hexoxyphenyl]methyl]-2-hexoxyphenyl]methyl]-2-hexoxyphenyl]methyl]-2-hexoxyphenyl]methyl]-2-hexoxyphenyl]methyl]-2-hexoxyphenyl]methyl]-2-hexoxyphenyl]methyl]-2-hexoxy-3-methylbenzene
CID 126609974
1,3,5-trichloro-2-octadecoxybenzene
CID 20520413
1,3,5-trichloro-2-tetradecoxybenzene
CID 6429977
2-ethyl-9,10-di(nonoxy)anthracene
CID 139930282
tripropyl-[(3,4,5-tridodecoxyphenyl)methyl]azanium
CID 102393754
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
1-[(2-dodecoxy-5-ethyl-3-methoxyphenyl)methyl]-4-methylpiperazine
CID 171784920
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[dimethyl(oxido)azaniumyl]methyl]-5-ethyl-2-octoxyphenyl]-N,N-dimethylmethanamine oxide?
The IUPAC name of 1-[3-[[dimethyl(oxido)azaniumyl]methyl]-5-ethyl-2-octoxyphenyl]-N,N-dimethylmethanamine oxide (CID 172516328) is 1-[3-[[dimethyl(oxido)azaniumyl]methyl]-5-ethyl-2-octoxyphenyl]-N,N-dimethylmethanamine oxide.
What is the SMILES notation for 1-[3-[[dimethyl(oxido)azaniumyl]methyl]-5-ethyl-2-octoxyphenyl]-N,N-dimethylmethanamine oxide?
The canonical SMILES for 1-[3-[[dimethyl(oxido)azaniumyl]methyl]-5-ethyl-2-octoxyphenyl]-N,N-dimethylmethanamine oxide is CCCCCCCCOc1c(C[N+](C)(C)[O-])cc(CC)cc1C[N+](C)(C)[O-].
What is the InChIKey of 1-[3-[[dimethyl(oxido)azaniumyl]methyl]-5-ethyl-2-octoxyphenyl]-N,N-dimethylmethanamine oxide?
The InChIKey is HHLSXRPTGBONNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O3/c1-7-9-10-11-12-13-14-27-22-20(17-23(3,4)25)15-19(8-2)16-21(22)18-24(5,6)26/h15-16H,7-14,17-18H2,1-6H3.
What are the key properties of 1-[3-[[dimethyl(oxido)azaniumyl]methyl]-5-ethyl-2-octoxyphenyl]-N,N-dimethylmethanamine oxide?
1-[3-[[dimethyl(oxido)azaniumyl]methyl]-5-ethyl-2-octoxyphenyl]-N,N-dimethylmethanamine oxide has a molecular weight of 380.57 g/mol, XLogP of 5.14, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[dimethyl(oxido)azaniumyl]methyl]-5-ethyl-2-octoxyphenyl]-N,N-dimethylmethanamine oxide is sourced from PubChem (CID 172516328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).