ethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium

C22H46NO3+ — CID 158201055

IUPACethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OCCC[N+](C)(O)CC
InChIInChI=1S/C22H46NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)26-21-18-20-23(3,25)5-2/h25H,4-21H2,1-3H3/q+1
InChIKeyDDRFQWCFFYIYFB-UHFFFAOYSA-N
MW372.61 g/mol
LogP6.26
Rot. Bonds19

About ethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium

ethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium (PubChem CID 158201055) has the molecular formula C22H46NO3+ and a molecular weight of 372.61 g/mol. Its IUPAC name is ethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium.

Molecular Properties

Compound Nameethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium
PubChem CID158201055
Molecular FormulaC22H46NO3+
Molecular Weight372.61 g/mol
Exact Mass372.35
IUPAC Nameethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium
SMILESCCCCCCCCCCCCCCCC(=O)OCCC[N+](C)(O)CC
InChIInChI=1S/C22H46NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)26-21-18-20-23(3,25)5-2/h25H,4-21H2,1-3H3/q+1
InChIKeyDDRFQWCFFYIYFB-UHFFFAOYSA-N
XLogP6.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.61
LogP ≤ 56.26
H-Bond Donors ≤ 51
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

ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632631
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632186
1-O-decyl 7-O-dodecyl heptanedioate
CID 91718463
nonacosyl tetradecanoate
CID 71598327
8-dodecanoyloxyoctyl dodecanoate
CID 141363934
undecyl tetracosanoate
CID 170848168
heptacosyl dotriacontanoate
CID 168953331
octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
3-hexadecanoyloxypropyl heptadecanoate
CID 54138820

Frequently Asked Questions

What is the IUPAC name of ethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium?
The IUPAC name of ethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium (CID 158201055) is ethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium.
What is the SMILES notation for ethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium?
The canonical SMILES for ethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium is CCCCCCCCCCCCCCCC(=O)OCCC[N+](C)(O)CC.
What is the InChIKey of ethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium?
The InChIKey is DDRFQWCFFYIYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)26-21-18-20-23(3,25)5-2/h25H,4-21H2,1-3H3/q+1.
What are the key properties of ethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium?
ethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium has a molecular weight of 372.61 g/mol, XLogP of 6.26, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(3-hexadecanoyloxypropyl)-hydroxy-methylazanium is sourced from PubChem (CID 158201055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).