hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide

C24H48INO2 — CID 77231589

IUPAChexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
SMILESC=C(C)C(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C24H48NO2.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(4,5)21-22-27-24(26)23(2)3;/h2,6-22H2,1,3-5H3;1H/q+1;/p-1
InChIKeyPGPXZVZMPOFQOX-UHFFFAOYSA-M
MW509.56 g/mol
LogP3.67
Rot. Bonds19

About hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide

hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide (PubChem CID 77231589) has the molecular formula C24H48INO2 and a molecular weight of 509.56 g/mol. Its IUPAC name is hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide.

Molecular Properties

Compound Namehexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
PubChem CID77231589
Molecular FormulaC24H48INO2
Molecular Weight509.56 g/mol
Exact Mass509.27
IUPAC Namehexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
SMILESC=C(C)C(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C24H48NO2.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(4,5)21-22-27-24(26)23(2)3;/h2,6-22H2,1,3-5H3;1H/q+1;/p-1
InChIKeyPGPXZVZMPOFQOX-UHFFFAOYSA-M
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide?
The IUPAC name of hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide (CID 77231589) is hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide.
What is the SMILES notation for hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide?
The canonical SMILES for hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide is C=C(C)C(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC.[I-].
What is the InChIKey of hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide?
The InChIKey is PGPXZVZMPOFQOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H48NO2.HI/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(4,5)21-22-27-24(26)23(2)3;/h2,6-22H2,1,3-5H3;1H/q+1;/p-1.
What are the key properties of hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide?
hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide has a molecular weight of 509.56 g/mol, XLogP of 3.67, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide is sourced from PubChem (CID 77231589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).