[10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium

C32H57N2O3+ — CID 101032625

IUPAC[10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium
SMILESCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)CCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C32H56N2O3/c1-5-6-7-8-9-13-16-22-27-37-32(36)30(28-29-23-18-17-19-24-29)33-31(35)25-20-14-11-10-12-15-21-26-34(2,3)4/h17-19,23-24,30H,5-16,20-22,25-28H2,1-4H3/p+1
InChIKeyAVRUFJVUTAPOHL-UHFFFAOYSA-O
MW517.82 g/mol
LogP7.22
Rot. Bonds23

About [10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium

[10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium (PubChem CID 101032625) has the molecular formula C32H57N2O3+ and a molecular weight of 517.82 g/mol. Its IUPAC name is [10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium.

Molecular Properties

Compound Name[10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium
PubChem CID101032625
Molecular FormulaC32H57N2O3+
Molecular Weight517.82 g/mol
Exact Mass517.44
IUPAC Name[10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium
SMILESCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)CCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C32H56N2O3/c1-5-6-7-8-9-13-16-22-27-37-32(36)30(28-29-23-18-17-19-24-29)33-31(35)25-20-14-11-10-12-15-21-26-34(2,3)4/h17-19,23-24,30H,5-16,20-22,25-28H2,1-4H3/p+1
InChIKeyAVRUFJVUTAPOHL-UHFFFAOYSA-O
XLogP7.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.82
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium with MolForge

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Related Compounds

methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782
CID 160842704
CID 160842704
tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate
CID 156633534
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
[6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium
CID 10794609

Frequently Asked Questions

What is the IUPAC name of [10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium?
The IUPAC name of [10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium (CID 101032625) is [10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium.
What is the SMILES notation for [10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium?
The canonical SMILES for [10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium is CCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)CCCCCCCCC[N+](C)(C)C.
What is the InChIKey of [10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium?
The InChIKey is AVRUFJVUTAPOHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H56N2O3/c1-5-6-7-8-9-13-16-22-27-37-32(36)30(28-29-23-18-17-19-24-29)33-31(35)25-20-14-11-10-12-15-21-26-34(2,3)4/h17-19,23-24,30H,5-16,20-22,25-28H2,1-4H3/p+1.
What are the key properties of [10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium?
[10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium has a molecular weight of 517.82 g/mol, XLogP of 7.22, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[(1-decoxy-1-oxo-3-phenylpropan-2-yl)amino]-10-oxodecyl]-trimethylazanium is sourced from PubChem (CID 101032625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).