methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide

C24H48INO2 — CID 164853911

IUPACmethyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide
SMILESC=CC(=O)OCC[N+](C)(CCCCCCCCC)CCCCCCCCC.[I-]
InChIInChI=1S/C24H48NO2.HI/c1-5-8-10-12-14-16-18-20-25(4,22-23-27-24(26)7-3)21-19-17-15-13-11-9-6-2;/h7H,3,5-6,8-23H2,1-2,4H3;1H/q+1;/p-1
InChIKeyAAWISFJPNMUYMS-UHFFFAOYSA-M
MW509.56 g/mol
LogP3.67
Rot. Bonds20

About methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide

methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide (PubChem CID 164853911) has the molecular formula C24H48INO2 and a molecular weight of 509.56 g/mol. Its IUPAC name is methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide.

Molecular Properties

Compound Namemethyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide
PubChem CID164853911
Molecular FormulaC24H48INO2
Molecular Weight509.56 g/mol
Exact Mass509.27
IUPAC Namemethyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide
SMILESC=CC(=O)OCC[N+](C)(CCCCCCCCC)CCCCCCCCC.[I-]
InChIInChI=1S/C24H48NO2.HI/c1-5-8-10-12-14-16-18-20-25(4,22-23-27-24(26)7-3)21-19-17-15-13-11-9-6-2;/h7H,3,5-6,8-23H2,1-2,4H3;1H/q+1;/p-1
InChIKeyAAWISFJPNMUYMS-UHFFFAOYSA-M
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
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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Related Compounds

dodecyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
CID 141141400
decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101
methyl-[(9Z,11E,13E)-octadeca-9,11,13-trienyl]-bis(2-prop-2-enoyloxyethyl)azanium
CID 132515683
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
dodecyl-diethyl-(2-prop-2-enoyloxyethyl)azanium
CID 157324966
diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium
CID 54323618
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
decyl prop-2-enoate
CID 162172023

Frequently Asked Questions

What is the IUPAC name of methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide?
The IUPAC name of methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide (CID 164853911) is methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide.
What is the SMILES notation for methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide?
The canonical SMILES for methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide is C=CC(=O)OCC[N+](C)(CCCCCCCCC)CCCCCCCCC.[I-].
What is the InChIKey of methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide?
The InChIKey is AAWISFJPNMUYMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H48NO2.HI/c1-5-8-10-12-14-16-18-20-25(4,22-23-27-24(26)7-3)21-19-17-15-13-11-9-6-2;/h7H,3,5-6,8-23H2,1-2,4H3;1H/q+1;/p-1.
What are the key properties of methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide?
methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide has a molecular weight of 509.56 g/mol, XLogP of 3.67, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-di(nonyl)-(2-prop-2-enoyloxyethyl)azanium iodide is sourced from PubChem (CID 164853911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).