3-[3-[2-[(1-ethylpyridin-1-ium-2-carbonyl)amino]ethyl]-2,5-dioxoimidazolidin-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate

C36H62N5O6+ — CID 67868618

IUPAC3-[3-[2-[(1-ethylpyridin-1-ium-2-carbonyl)amino]ethyl]-2,5-dioxoimidazolidin-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate
SMILESCCCCCCCCCCCCCCCC(NC(=O)OCCCN1C(=O)CN(CCNC(=O)c2cccc[n+]2CC)C1=O)C(C)OC
InChIInChI=1S/C36H61N5O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22-31(30(3)46-4)38-35(44)47-28-21-26-41-33(42)29-40(36(41)45)27-24-37-34(43)32-23-19-20-25-39(32)6-2/h19-20,23,25,30-31H,5-18,21-22,24,26-29H2,1-4H3,(H-,37,38,43,44)/p+1
InChIKeyVTZZMBMYKAIKJC-UHFFFAOYSA-O
MW660.92 g/mol
LogP5.99
Rot. Bonds26

About 3-[3-[2-[(1-ethylpyridin-1-ium-2-carbonyl)amino]ethyl]-2,5-dioxoimidazolidin-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate

3-[3-[2-[(1-ethylpyridin-1-ium-2-carbonyl)amino]ethyl]-2,5-dioxoimidazolidin-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate (PubChem CID 67868618) has the molecular formula C36H62N5O6+ and a molecular weight of 660.92 g/mol. Its IUPAC name is 3-[3-[2-[(1-ethylpyridin-1-ium-2-carbonyl)amino]ethyl]-2,5-dioxoimidazolidin-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate.

Molecular Properties

Compound Name3-[3-[2-[(1-ethylpyridin-1-ium-2-carbonyl)amino]ethyl]-2,5-dioxoimidazolidin-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate
PubChem CID67868618
Molecular FormulaC36H62N5O6+
Molecular Weight660.92 g/mol
Exact Mass660.47
IUPAC Name3-[3-[2-[(1-ethylpyridin-1-ium-2-carbonyl)amino]ethyl]-2,5-dioxoimidazolidin-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate
SMILESCCCCCCCCCCCCCCCC(NC(=O)OCCCN1C(=O)CN(CCNC(=O)c2cccc[n+]2CC)C1=O)C(C)OC
InChIInChI=1S/C36H61N5O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22-31(30(3)46-4)38-35(44)47-28-21-26-41-33(42)29-40(36(41)45)27-24-37-34(43)32-23-19-20-25-39(32)6-2/h19-20,23,25,30-31H,5-18,21-22,24,26-29H2,1-4H3,(H-,37,38,43,44)/p+1
InChIKeyVTZZMBMYKAIKJC-UHFFFAOYSA-O
XLogP5.99
TPSA121.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.92
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[3-[2-[(1-ethylpyridin-1-ium-2-carbonyl)amino]ethyl]-2,5-dioxoimidazolidin-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate with MolForge

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Related Compounds

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CID 54294490
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CID 70366869
methyl (3S)-2-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 135064321
2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium
CID 54438594
octyl N-[(1R,2R)-1-hydroxy-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 54510038
benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate
CID 10757993
hexyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 162388160
butyl N-(1-phenylethyl)carbamate
CID 571821
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955
[2,5-dimethyl-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)acetate chloride
CID 70390426
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 119498610

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(1-ethylpyridin-1-ium-2-carbonyl)amino]ethyl]-2,5-dioxoimidazolidin-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate?
The IUPAC name of 3-[3-[2-[(1-ethylpyridin-1-ium-2-carbonyl)amino]ethyl]-2,5-dioxoimidazolidin-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate (CID 67868618) is 3-[3-[2-[(1-ethylpyridin-1-ium-2-carbonyl)amino]ethyl]-2,5-dioxoimidazolidin-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate.
What is the SMILES notation for 3-[3-[2-[(1-ethylpyridin-1-ium-2-carbonyl)amino]ethyl]-2,5-dioxoimidazolidin-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate?
The canonical SMILES for 3-[3-[2-[(1-ethylpyridin-1-ium-2-carbonyl)amino]ethyl]-2,5-dioxoimidazolidin-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate is CCCCCCCCCCCCCCCC(NC(=O)OCCCN1C(=O)CN(CCNC(=O)c2cccc[n+]2CC)C1=O)C(C)OC.
What is the InChIKey of 3-[3-[2-[(1-ethylpyridin-1-ium-2-carbonyl)amino]ethyl]-2,5-dioxoimidazolidin-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate?
The InChIKey is VTZZMBMYKAIKJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H61N5O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-22-31(30(3)46-4)38-35(44)47-28-21-26-41-33(42)29-40(36(41)45)27-24-37-34(43)32-23-19-20-25-39(32)6-2/h19-20,23,25,30-31H,5-18,21-22,24,26-29H2,1-4H3,(H-,37,38,43,44)/p+1.
What are the key properties of 3-[3-[2-[(1-ethylpyridin-1-ium-2-carbonyl)amino]ethyl]-2,5-dioxoimidazolidin-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate?
3-[3-[2-[(1-ethylpyridin-1-ium-2-carbonyl)amino]ethyl]-2,5-dioxoimidazolidin-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate has a molecular weight of 660.92 g/mol, XLogP of 5.99, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(1-ethylpyridin-1-ium-2-carbonyl)amino]ethyl]-2,5-dioxoimidazolidin-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate is sourced from PubChem (CID 67868618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).