[1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide

C26H52INO3 — CID 19965900

IUPAC[1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide
SMILESCCCCCCCCCCCCCCCCOCC(C[N+]1(C)CCCC1)OC(C)=O.[I-]
InChIInChI=1S/C26H52NO3.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-29-24-26(30-25(2)28)23-27(3)20-17-18-21-27;/h26H,4-24H2,1-3H3;1H/q+1;/p-1
InChIKeyULLGVKAUNLCVAQ-UHFFFAOYSA-M
MW553.61 g/mol
LogP3.66
Rot. Bonds20

About [1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide

[1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide (PubChem CID 19965900) has the molecular formula C26H52INO3 and a molecular weight of 553.61 g/mol. Its IUPAC name is [1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide.

Molecular Properties

Compound Name[1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide
PubChem CID19965900
Molecular FormulaC26H52INO3
Molecular Weight553.61 g/mol
Exact Mass553.30
IUPAC Name[1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide
SMILESCCCCCCCCCCCCCCCCOCC(C[N+]1(C)CCCC1)OC(C)=O.[I-]
InChIInChI=1S/C26H52NO3.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-29-24-26(30-25(2)28)23-27(3)20-17-18-21-27;/h26H,4-24H2,1-3H3;1H/q+1;/p-1
InChIKeyULLGVKAUNLCVAQ-UHFFFAOYSA-M
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-hexadecoxy-3-(4-methylmorpholin-4-ium-4-yl)propan-2-yl] acetate iodide
CID 19965898
1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl dodecanoate diiodide
CID 44655478
1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate
CID 42649882
[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate
CID 86289326
1-pentoxypropan-2-yl acetate
CID 87356806
[1-[hydroxy-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phosphoryl]oxy-3-octadecoxypropan-2-yl] 3-oxobutanoate
CID 139628939
[1-hexadecoxy-3-[hydroxy-[(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl)oxy]phosphoryl]oxypropan-2-yl] acetate
CID 19799039
(2-acetyloxy-3-tetracos-17-enoxypropyl) acetate
CID 162800520
(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108
(4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate
CID 11134766
[4-(2-acetyloxy-3-octadecoxypropoxy)-4-oxobutyl]-trimethylazanium iodide
CID 14017032
[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate
CID 164507495

Frequently Asked Questions

What is the IUPAC name of [1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide?
The IUPAC name of [1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide (CID 19965900) is [1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide.
What is the SMILES notation for [1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide?
The canonical SMILES for [1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide is CCCCCCCCCCCCCCCCOCC(C[N+]1(C)CCCC1)OC(C)=O.[I-].
What is the InChIKey of [1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide?
The InChIKey is ULLGVKAUNLCVAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H52NO3.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-29-24-26(30-25(2)28)23-27(3)20-17-18-21-27;/h26H,4-24H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide?
[1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide has a molecular weight of 553.61 g/mol, XLogP of 3.66, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hexadecoxy-3-(1-methylpyrrolidin-1-ium-1-yl)propan-2-yl] acetate iodide is sourced from PubChem (CID 19965900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).