[1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium

C32H55N2O5+ — CID 176872518

IUPAC[1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium
SMILESCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)NC(=O)C([NH3+])Cc1ccccc1
InChIInChI=1S/C32H54N2O5/c1-3-5-7-9-11-13-18-22-30(35)38-25-28(26-39-31(36)23-19-14-12-10-8-6-4-2)34-32(37)29(33)24-27-20-16-15-17-21-27/h15-17,20-21,28-29H,3-14,18-19,22-26,33H2,1-2H3,(H,34,37)/p+1
InChIKeyFDUYIVXCSWKHTF-UHFFFAOYSA-O
MW547.80 g/mol
LogP5.69
Rot. Bonds24

About [1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium

[1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium (PubChem CID 176872518) has the molecular formula C32H55N2O5+ and a molecular weight of 547.80 g/mol. Its IUPAC name is [1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium.

Molecular Properties

Compound Name[1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium
PubChem CID176872518
Molecular FormulaC32H55N2O5+
Molecular Weight547.80 g/mol
Exact Mass547.41
IUPAC Name[1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium
SMILESCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)NC(=O)C([NH3+])Cc1ccccc1
InChIInChI=1S/C32H54N2O5/c1-3-5-7-9-11-13-18-22-30(35)38-25-28(26-39-31(36)23-19-14-12-10-8-6-4-2)34-32(37)29(33)24-27-20-16-15-17-21-27/h15-17,20-21,28-29H,3-14,18-19,22-26,33H2,1-2H3,(H,34,37)/p+1
InChIKeyFDUYIVXCSWKHTF-UHFFFAOYSA-O
XLogP5.69
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.80
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium
CID 176872451
[(2R)-3,4-di(hexadecanoyloxy)-1-phenylbutan-2-yl]-trihydroxyphosphanium
CID 172859946
[3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate
CID 139769195
benzyl heptadecanoate
CID 522569
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
2-methylnonyl 9-phenylnonanoate
CID 153439717
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2S)-3-oxo-3-phenylmethoxy-2-[[2-(tetradecanoylamino)acetyl]amino]propyl] hexadecanoate
CID 10101246
(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
2-octyldecyl 4-phenylbutanoate
CID 129279236

Frequently Asked Questions

What is the IUPAC name of [1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium?
The IUPAC name of [1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium (CID 176872518) is [1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium.
What is the SMILES notation for [1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium?
The canonical SMILES for [1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium is CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)NC(=O)C([NH3+])Cc1ccccc1.
What is the InChIKey of [1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium?
The InChIKey is FDUYIVXCSWKHTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H54N2O5/c1-3-5-7-9-11-13-18-22-30(35)38-25-28(26-39-31(36)23-19-14-12-10-8-6-4-2)34-32(37)29(33)24-27-20-16-15-17-21-27/h15-17,20-21,28-29H,3-14,18-19,22-26,33H2,1-2H3,(H,34,37)/p+1.
What are the key properties of [1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium?
[1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium has a molecular weight of 547.80 g/mol, XLogP of 5.69, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium is sourced from PubChem (CID 176872518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).