2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide

C23H39IN2O4 — CID 10369846

IUPAC2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide
SMILESCCCCOc1ccc(CC(=O)NCCCCCC(=O)OCC[N+](C)(C)C)cc1.[I-]
InChIInChI=1S/C23H38N2O4.HI/c1-5-6-17-28-21-13-11-20(12-14-21)19-22(26)24-15-9-7-8-10-23(27)29-18-16-25(2,3)4;/h11-14H,5-10,15-19H2,1-4H3;1H
InChIKeyAVBPGOYYYIAQSM-UHFFFAOYSA-N
MW534.48 g/mol
LogP0.34
Rot. Bonds15

About 2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide

2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide (PubChem CID 10369846) has the molecular formula C23H39IN2O4 and a molecular weight of 534.48 g/mol. Its IUPAC name is 2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide
PubChem CID10369846
Molecular FormulaC23H39IN2O4
Molecular Weight534.48 g/mol
Exact Mass534.20
IUPAC Name2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide
SMILESCCCCOc1ccc(CC(=O)NCCCCCC(=O)OCC[N+](C)(C)C)cc1.[I-]
InChIInChI=1S/C23H38N2O4.HI/c1-5-6-17-28-21-13-11-20(12-14-21)19-22(26)24-15-9-7-8-10-23(27)29-18-16-25(2,3)4;/h11-14H,5-10,15-19H2,1-4H3;1H
InChIKeyAVBPGOYYYIAQSM-UHFFFAOYSA-N
XLogP0.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-decyl-3-(4-ethylphenoxy)propanamide
CID 108795844
N-hexyl-2-(4-methoxyphenyl)acetamide
CID 3649296
[2-oxo-2-(pentylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 55402588
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
2-(4-aminophenyl)-N-heptylacetamide
CID 54795787
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
2-[4-[(6-ethoxy-6-oxohexyl)carbamoyl]phenoxy]ethyl-triethylazanium bromide
CID 23657562
methyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride
CID 119701299
butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate
CID 11258474
methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate
CID 112786526
4-butoxy-N-hexadecylbenzamide
CID 4936106

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide?
The IUPAC name of 2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide (CID 10369846) is 2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide?
The canonical SMILES for 2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide is CCCCOc1ccc(CC(=O)NCCCCCC(=O)OCC[N+](C)(C)C)cc1.[I-].
What is the InChIKey of 2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide?
The InChIKey is AVBPGOYYYIAQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O4.HI/c1-5-6-17-28-21-13-11-20(12-14-21)19-22(26)24-15-9-7-8-10-23(27)29-18-16-25(2,3)4;/h11-14H,5-10,15-19H2,1-4H3;1H.
What are the key properties of 2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide?
2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide has a molecular weight of 534.48 g/mol, XLogP of 0.34, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-(4-butoxyphenyl)acetyl]amino]hexanoyloxy]ethyl-trimethylazanium iodide is sourced from PubChem (CID 10369846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).