[1-[bis(2-decanoyloxyethyl)amino]-3-(1H-imidazol-1-ium-4-yl)-1-oxopropan-2-yl]azanium

C30H56N4O5+2 — CID 176872392

IUPAC[1-[bis(2-decanoyloxyethyl)amino]-3-(1H-imidazol-1-ium-4-yl)-1-oxopropan-2-yl]azanium
SMILESCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCC)C(=O)C([NH3+])CC1=C[NH2+]C=N1
InChIInChI=1S/C30H54N4O5/c1-3-5-7-9-11-13-15-17-28(35)38-21-19-34(30(37)27(31)23-26-24-32-25-33-26)20-22-39-29(36)18-16-14-12-10-8-6-4-2/h24-25,27H,3-23,31H2,1-2H3,(H,32,33)/p+2
InChIKeyJOCZTIDSLVLVRN-UHFFFAOYSA-P
MW552.80 g/mol
LogP3.63
Rot. Bonds25

About [1-[bis(2-decanoyloxyethyl)amino]-3-(1H-imidazol-1-ium-4-yl)-1-oxopropan-2-yl]azanium

[1-[bis(2-decanoyloxyethyl)amino]-3-(1H-imidazol-1-ium-4-yl)-1-oxopropan-2-yl]azanium (PubChem CID 176872392) has the molecular formula C30H56N4O5+2 and a molecular weight of 552.80 g/mol. Its IUPAC name is [1-[bis(2-decanoyloxyethyl)amino]-3-(1H-imidazol-1-ium-4-yl)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[1-[bis(2-decanoyloxyethyl)amino]-3-(1H-imidazol-1-ium-4-yl)-1-oxopropan-2-yl]azanium
PubChem CID176872392
Molecular FormulaC30H56N4O5+2
Molecular Weight552.80 g/mol
Exact Mass552.42
IUPAC Name[1-[bis(2-decanoyloxyethyl)amino]-3-(1H-imidazol-1-ium-4-yl)-1-oxopropan-2-yl]azanium
SMILESCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCC)C(=O)C([NH3+])CC1=C[NH2+]C=N1
InChIInChI=1S/C30H54N4O5/c1-3-5-7-9-11-13-15-17-28(35)38-21-19-34(30(37)27(31)23-26-24-32-25-33-26)20-22-39-29(36)18-16-14-12-10-8-6-4-2/h24-25,27H,3-23,31H2,1-2H3,(H,32,33)/p+2
InChIKeyJOCZTIDSLVLVRN-UHFFFAOYSA-P
XLogP3.63
TPSA129.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.80
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
2-[2-aminopropanoyl(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 176872784
2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
CID 176872447
2-[2-decanoyloxyethyl-[2-(2-hydroxyethylamino)-3-phenylpropanoyl]amino]ethyl decanoate
CID 176872803
2-[di(propan-2-yl)amino]ethyl hexadecanoate
CID 54190007
CID 87348083
CID 87348083
2-[2-hexadecanoyloxyethyl-[3-hydroxy-2-(2-hydroxyethylamino)propanoyl]amino]ethyl hexadecanoate
CID 176872774
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
2-[methyl(2-methylpropanoyl)amino]ethyl nonanoate
CID 162060227
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
dinonyl decanedioate
CID 20075

Frequently Asked Questions

What is the IUPAC name of [1-[bis(2-decanoyloxyethyl)amino]-3-(1H-imidazol-1-ium-4-yl)-1-oxopropan-2-yl]azanium?
The IUPAC name of [1-[bis(2-decanoyloxyethyl)amino]-3-(1H-imidazol-1-ium-4-yl)-1-oxopropan-2-yl]azanium (CID 176872392) is [1-[bis(2-decanoyloxyethyl)amino]-3-(1H-imidazol-1-ium-4-yl)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [1-[bis(2-decanoyloxyethyl)amino]-3-(1H-imidazol-1-ium-4-yl)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [1-[bis(2-decanoyloxyethyl)amino]-3-(1H-imidazol-1-ium-4-yl)-1-oxopropan-2-yl]azanium is CCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCC)C(=O)C([NH3+])CC1=C[NH2+]C=N1.
What is the InChIKey of [1-[bis(2-decanoyloxyethyl)amino]-3-(1H-imidazol-1-ium-4-yl)-1-oxopropan-2-yl]azanium?
The InChIKey is JOCZTIDSLVLVRN-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H54N4O5/c1-3-5-7-9-11-13-15-17-28(35)38-21-19-34(30(37)27(31)23-26-24-32-25-33-26)20-22-39-29(36)18-16-14-12-10-8-6-4-2/h24-25,27H,3-23,31H2,1-2H3,(H,32,33)/p+2.
What are the key properties of [1-[bis(2-decanoyloxyethyl)amino]-3-(1H-imidazol-1-ium-4-yl)-1-oxopropan-2-yl]azanium?
[1-[bis(2-decanoyloxyethyl)amino]-3-(1H-imidazol-1-ium-4-yl)-1-oxopropan-2-yl]azanium has a molecular weight of 552.80 g/mol, XLogP of 3.63, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(2-decanoyloxyethyl)amino]-3-(1H-imidazol-1-ium-4-yl)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 176872392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).