2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium

C28H53N3O2+2 — CID 91933613

IUPAC2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCC([NH3+])C(=O)N(CC[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C28H52N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)28(32)30(23-24-31(2,3)4)33-25-26-20-17-16-18-21-26/h16-18,20-21,27H,5-15,19,22-25,29H2,1-4H3/q+1/p+1
InChIKeyAARAKSWXYZSQQB-UHFFFAOYSA-O
MW463.75 g/mol
LogP5.35
Rot. Bonds20

About 2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium

2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium (PubChem CID 91933613) has the molecular formula C28H53N3O2+2 and a molecular weight of 463.75 g/mol. Its IUPAC name is 2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium
PubChem CID91933613
Molecular FormulaC28H53N3O2+2
Molecular Weight463.75 g/mol
Exact Mass463.41
IUPAC Name2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCC([NH3+])C(=O)N(CC[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C28H52N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)28(32)30(23-24-31(2,3)4)33-25-26-20-17-16-18-21-26/h16-18,20-21,27H,5-15,19,22-25,29H2,1-4H3/q+1/p+1
InChIKeyAARAKSWXYZSQQB-UHFFFAOYSA-O
XLogP5.35
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.75
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-[2-aminododecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium;chloride;hydrochloride
CID 118705559
trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium
CID 52947307
1,1-dimethyl-3-octyl-3-phenylmethoxyurea
CID 14227207
benzyl 2-decyldodecanoate
CID 129279401
N-(4-amino-4-oxobutyl)-4-hexyl-N-phenylmethoxytetradec-5-enamide
CID 54080612
tert-butyl (2S)-2-[2-[benzyl(phenylmethoxy)amino]-2-oxoethyl]heptanoate
CID 10048856
benzyl 2-hydroxydecanoate
CID 139390218
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
benzyl 2-propyldecanoate
CID 175305414
2-decyldodecyl 2-phenylacetate
CID 129279320
2-heptylundecyl 2-phenylacetate
CID 129279288

Frequently Asked Questions

What is the IUPAC name of 2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium?
The IUPAC name of 2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium (CID 91933613) is 2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium?
The canonical SMILES for 2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium is CCCCCCCCCCCCCCC([NH3+])C(=O)N(CC[N+](C)(C)C)OCc1ccccc1.
What is the InChIKey of 2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium?
The InChIKey is AARAKSWXYZSQQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H52N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)28(32)30(23-24-31(2,3)4)33-25-26-20-17-16-18-21-26/h16-18,20-21,27H,5-15,19,22-25,29H2,1-4H3/q+1/p+1.
What are the key properties of 2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium?
2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium has a molecular weight of 463.75 g/mol, XLogP of 5.35, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-azaniumylhexadecanoyl(phenylmethoxy)amino]ethyl-trimethylazanium is sourced from PubChem (CID 91933613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).