(2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium

C25H49N2O3+ — CID 100914638

IUPAC(2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium
SMILESC=CC(=O)NCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H48N2O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-25(29)23-27(3,4)21-20-26-24(28)6-2/h6H,2,5,7-23H2,1,3-4H3/p+1
InChIKeyWSWJZVPEKSXNBM-UHFFFAOYSA-O
MW425.68 g/mol
LogP5.39
Rot. Bonds21

About (2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium

(2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium (PubChem CID 100914638) has the molecular formula C25H49N2O3+ and a molecular weight of 425.68 g/mol. Its IUPAC name is (2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium.

Molecular Properties

Compound Name(2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium
PubChem CID100914638
Molecular FormulaC25H49N2O3+
Molecular Weight425.68 g/mol
Exact Mass425.37
IUPAC Name(2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium
SMILESC=CC(=O)NCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C25H48N2O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-25(29)23-27(3,4)21-20-26-24(28)6-2/h6H,2,5,7-23H2,1,3-4H3/p+1
InChIKeyWSWJZVPEKSXNBM-UHFFFAOYSA-O
XLogP5.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.68
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexadecyl 3-(prop-2-enoylamino)propanoate
CID 91712853
dodecyl 3-(prop-2-enoylamino)propanoate
CID 91739006
hexyl 4-(prop-2-enoylamino)butanoate
CID 170269478
(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride
CID 156594940
(2-hex-3-enoxy-2-oxoethyl)-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 91322486
(2-decoxy-2-oxoethyl)-[2-[2-[(2-decoxy-2-oxoethyl)-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
CID 5237040
(2-hexadecoxy-2-oxoethyl)-bis[2-[(2-hexadecoxy-2-oxoethyl)-dimethylazaniumyl]ethyl]-methylazanium chloride
CID 156594939
butyl 4-(prop-2-enoylamino)butanoate
CID 170269473
N-heptadecylprop-2-enamide
CID 20727742
[2-(3,7-dimethyloct-6-enoxy)-2-oxoethyl]-dimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 87991579
(2-decoxy-2-oxoethyl)-[2-(2-hydroxyethoxy)ethyl]-dimethylazanium
CID 175686184
3-(docosanoylamino)propyl-dimethyl-[2-(16-methylheptadecoxy)-2-oxoethyl]azanium chloride
CID 131635385

Frequently Asked Questions

What is the IUPAC name of (2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium?
The IUPAC name of (2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium (CID 100914638) is (2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium.
What is the SMILES notation for (2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium?
The canonical SMILES for (2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium is C=CC(=O)NCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium?
The InChIKey is WSWJZVPEKSXNBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H48N2O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-25(29)23-27(3,4)21-20-26-24(28)6-2/h6H,2,5,7-23H2,1,3-4H3/p+1.
What are the key properties of (2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium?
(2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium has a molecular weight of 425.68 g/mol, XLogP of 5.39, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexadecoxy-2-oxoethyl)-dimethyl-[2-(prop-2-enoylamino)ethyl]azanium is sourced from PubChem (CID 100914638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).