[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethyl-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]azanium

C36H75N4O7Si+ — CID 101258128

IUPAC[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethyl-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]azanium
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)C[N+](C)(C)CCCNC(=O)NCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C36H74N4O7Si/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-24-30-44-35(42)33(5)39-34(41)32-40(6,7)29-25-27-37-36(43)38-28-26-31-48(45-9-2,46-10-3)47-11-4/h33H,8-32H2,1-7H3,(H2-,37,38,39,41,43)/p+1/t33-/m0/s1
InChIKeyCQXRKGXAKBFUKV-XIFFEERXSA-O
MW704.10 g/mol
LogP6.72
Rot. Bonds33

About [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethyl-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]azanium

[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethyl-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]azanium (PubChem CID 101258128) has the molecular formula C36H75N4O7Si+ and a molecular weight of 704.10 g/mol. Its IUPAC name is [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethyl-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]azanium.

Molecular Properties

Compound Name[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethyl-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]azanium
PubChem CID101258128
Molecular FormulaC36H75N4O7Si+
Molecular Weight704.10 g/mol
Exact Mass703.54
IUPAC Name[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethyl-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]azanium
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)C[N+](C)(C)CCCNC(=O)NCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C36H74N4O7Si/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-24-30-44-35(42)33(5)39-34(41)32-40(6,7)29-25-27-37-36(43)38-28-26-31-48(45-9-2,46-10-3)47-11-4/h33H,8-32H2,1-7H3,(H2-,37,38,39,41,43)/p+1/t33-/m0/s1
InChIKeyCQXRKGXAKBFUKV-XIFFEERXSA-O
XLogP6.72
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.10
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethyl-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]azanium with MolForge

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Related Compounds

[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-[3-[3-[[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazaniumyl]propyl-(3-triethoxysilylpropylcarbamoyl)amino]propyl]-dimethylazanium
CID 101258127
3-[diethoxy(methyl)silyl]propyl-[2-[[(2R)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethylazanium
CID 101258123
1-octyl-3-(3-triethoxysilylpropyl)urea
CID 102048521
octadecyl N-(3-triethoxysilylpropyl)carbamate
CID 58802948
heptadecyl N-(3-triethoxysilylpropyl)carbamate
CID 102190904
1-(3-triethoxysilylpropyl)-3-[6-(3-triethoxysilylpropylcarbamoylamino)hexyl]urea
CID 87657796
hexyl 2-(pentanoylamino)propanoate
CID 6420522
pentyl 2-(pentanoylamino)propanoate
CID 6420533
[2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium
CID 122212878
12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium
CID 134154384
icosyl-dimethyl-(3-triethoxysilylpropyl)azanium iodide
CID 164521068
2-dodecoxyethyl 2-methyl-3-(3-triethoxysilylpropylamino)propanoate
CID 59782817

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethyl-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]azanium?
The IUPAC name of [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethyl-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]azanium (CID 101258128) is [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethyl-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]azanium.
What is the SMILES notation for [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethyl-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]azanium?
The canonical SMILES for [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethyl-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]azanium is CCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)C[N+](C)(C)CCCNC(=O)NCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethyl-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]azanium?
The InChIKey is CQXRKGXAKBFUKV-XIFFEERXSA-O. The full InChI is InChI=1S/C36H74N4O7Si/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-24-30-44-35(42)33(5)39-34(41)32-40(6,7)29-25-27-37-36(43)38-28-26-31-48(45-9-2,46-10-3)47-11-4/h33H,8-32H2,1-7H3,(H2-,37,38,39,41,43)/p+1/t33-/m0/s1.
What are the key properties of [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethyl-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]azanium?
[2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethyl-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]azanium has a molecular weight of 704.10 g/mol, XLogP of 6.72, 33 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-hexadecoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-dimethyl-[3-(3-triethoxysilylpropylcarbamoylamino)propyl]azanium is sourced from PubChem (CID 101258128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).