[1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium

C33H57N2O5+ — CID 176872451

IUPAC[1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium
SMILESCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCC)C(=O)C([NH3+])Cc1ccccc1
InChIInChI=1S/C33H56N2O5/c1-3-5-7-9-11-13-18-22-31(36)39-26-24-35(33(38)30(34)28-29-20-16-15-17-21-29)25-27-40-32(37)23-19-14-12-10-8-6-4-2/h15-17,20-21,30H,3-14,18-19,22-28,34H2,1-2H3/p+1
InChIKeyGDNFUXNNGPYVHV-UHFFFAOYSA-O
MW561.83 g/mol
LogP6.04
Rot. Bonds25

About [1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium

[1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium (PubChem CID 176872451) has the molecular formula C33H57N2O5+ and a molecular weight of 561.83 g/mol. Its IUPAC name is [1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium.

Molecular Properties

Compound Name[1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium
PubChem CID176872451
Molecular FormulaC33H57N2O5+
Molecular Weight561.83 g/mol
Exact Mass561.43
IUPAC Name[1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium
SMILESCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCC)C(=O)C([NH3+])Cc1ccccc1
InChIInChI=1S/C33H56N2O5/c1-3-5-7-9-11-13-18-22-31(36)39-26-24-35(33(38)30(34)28-29-20-16-15-17-21-29)25-27-40-32(37)23-19-14-12-10-8-6-4-2/h15-17,20-21,30H,3-14,18-19,22-28,34H2,1-2H3/p+1
InChIKeyGDNFUXNNGPYVHV-UHFFFAOYSA-O
XLogP6.04
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.83
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate
CID 176872803
[1-[bis(2-decanoyloxyethyl)amino]-3-(1H-imidazol-1-ium-4-yl)-1-oxopropan-2-yl]azanium
CID 176872392
[1-[1,3-di(decanoyloxy)propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]azanium
CID 176872518
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 176872784
benzyl heptadecanoate
CID 522569
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
ethyl (2R)-2-benzyl-3-(dipentylamino)-3-oxopropanoate
CID 7438124

Frequently Asked Questions

What is the IUPAC name of [1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium?
The IUPAC name of [1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium (CID 176872451) is [1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium.
What is the SMILES notation for [1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium?
The canonical SMILES for [1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium is CCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCC)C(=O)C([NH3+])Cc1ccccc1.
What is the InChIKey of [1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium?
The InChIKey is GDNFUXNNGPYVHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H56N2O5/c1-3-5-7-9-11-13-18-22-31(36)39-26-24-35(33(38)30(34)28-29-20-16-15-17-21-29)25-27-40-32(37)23-19-14-12-10-8-6-4-2/h15-17,20-21,30H,3-14,18-19,22-28,34H2,1-2H3/p+1.
What are the key properties of [1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium?
[1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium has a molecular weight of 561.83 g/mol, XLogP of 6.04, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(2-decanoyloxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]azanium is sourced from PubChem (CID 176872451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).