dodecyl-[(2S)-1-[2-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-dimethylazanium

C44H92N4O4+2 — CID 71613803

IUPACdodecyl-[(2S)-1-[2-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)[C@@H](COC(C)(C)C)C(=O)NCCNC(=O)[C@H](COC(C)(C)C)[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C44H90N4O4/c1-13-15-17-19-21-23-25-27-29-31-35-47(9,10)39(37-51-43(3,4)5)41(49)45-33-34-46-42(50)40(38-52-44(6,7)8)48(11,12)36-32-30-28-26-24-22-20-18-16-14-2/h39-40H,13-38H2,1-12H3/p+2/t39-,40-/m0/s1
InChIKeyHUUOCAFBGNLCJK-ZAQUEYBZSA-P
MW741.24 g/mol
LogP9.58
Rot. Bonds33

About dodecyl-[(2S)-1-[2-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-dimethylazanium

dodecyl-[(2S)-1-[2-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-dimethylazanium (PubChem CID 71613803) has the molecular formula C44H92N4O4+2 and a molecular weight of 741.24 g/mol. Its IUPAC name is dodecyl-[(2S)-1-[2-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-dimethylazanium.

Molecular Properties

Compound Namedodecyl-[(2S)-1-[2-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-dimethylazanium
PubChem CID71613803
Molecular FormulaC44H92N4O4+2
Molecular Weight741.24 g/mol
Exact Mass740.71
IUPAC Namedodecyl-[(2S)-1-[2-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)[C@@H](COC(C)(C)C)C(=O)NCCNC(=O)[C@H](COC(C)(C)C)[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C44H90N4O4/c1-13-15-17-19-21-23-25-27-29-31-35-47(9,10)39(37-51-43(3,4)5)41(49)45-33-34-46-42(50)40(38-52-44(6,7)8)48(11,12)36-32-30-28-26-24-22-20-18-16-14-2/h39-40H,13-38H2,1-12H3/p+2/t39-,40-/m0/s1
InChIKeyHUUOCAFBGNLCJK-ZAQUEYBZSA-P
XLogP9.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.24
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecyl-[(2S)-1-[12-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]amino]dodecylamino]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium
CID 71613992
N-hexyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605068
[1-carboxy-4-(propylamino)butyl]-dodecyl-dimethylazanium
CID 151152217
dodecyl-[1-[5-[2-[dodecyl(dimethyl)azaniumyl]-3-hydroxypropanoyl]oxypentoxy]-3-hydroxy-1-oxopropan-2-yl]-dimethylazanium
CID 78133995
1-carboxyethyl-dodecyl-dimethylazanium
CID 19028565
1-[(2-methylpropan-2-yl)oxy]nonan-2-ol
CID 105084981
1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate
CID 91693532
[2-(hexylamino)-2-oxoethyl]-[2-[2-[[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]acetyl]amino]ethylamino]-2-oxoethyl]-dimethylazanium
CID 122232071
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-[2-(octadecylamino)ethyl]carbamate
CID 168851346
acetic acid;didecyl(dimethyl)azanium
CID 87374171
N-octadecyl-2-octylicosanamide
CID 154636535

Frequently Asked Questions

What is the IUPAC name of dodecyl-[(2S)-1-[2-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-dimethylazanium?
The IUPAC name of dodecyl-[(2S)-1-[2-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-dimethylazanium (CID 71613803) is dodecyl-[(2S)-1-[2-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-dimethylazanium.
What is the SMILES notation for dodecyl-[(2S)-1-[2-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-dimethylazanium?
The canonical SMILES for dodecyl-[(2S)-1-[2-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)[C@@H](COC(C)(C)C)C(=O)NCCNC(=O)[C@H](COC(C)(C)C)[N+](C)(C)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-[(2S)-1-[2-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-dimethylazanium?
The InChIKey is HUUOCAFBGNLCJK-ZAQUEYBZSA-P. The full InChI is InChI=1S/C44H90N4O4/c1-13-15-17-19-21-23-25-27-29-31-35-47(9,10)39(37-51-43(3,4)5)41(49)45-33-34-46-42(50)40(38-52-44(6,7)8)48(11,12)36-32-30-28-26-24-22-20-18-16-14-2/h39-40H,13-38H2,1-12H3/p+2/t39-,40-/m0/s1.
What are the key properties of dodecyl-[(2S)-1-[2-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-dimethylazanium?
dodecyl-[(2S)-1-[2-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-dimethylazanium has a molecular weight of 741.24 g/mol, XLogP of 9.58, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[(2S)-1-[2-[[(2S)-2-[dodecyl(dimethyl)azaniumyl]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]ethylamino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-dimethylazanium is sourced from PubChem (CID 71613803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).