octadecyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

C29H51IN2O3 — CID 15724575

IUPACoctadecyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
SMILESCCCCCCCCCCCCCCCCCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-]
InChIInChI=1S/C29H51N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-34-29(33)31(27(3)32)26-28-23-20-21-24-30(28)5-2;/h20-21,23-24H,4-19,22,25-26H2,1-3H3;1H/q+1;/p-1
InChIKeyYREGUTUUPOGRLT-UHFFFAOYSA-M
MW602.64 g/mol
LogP4.74
Rot. Bonds20

About octadecyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide

octadecyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (PubChem CID 15724575) has the molecular formula C29H51IN2O3 and a molecular weight of 602.64 g/mol. Its IUPAC name is octadecyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.

Molecular Properties

Compound Nameoctadecyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
PubChem CID15724575
Molecular FormulaC29H51IN2O3
Molecular Weight602.64 g/mol
Exact Mass602.29
IUPAC Nameoctadecyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
SMILESCCCCCCCCCCCCCCCCCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-]
InChIInChI=1S/C29H51N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-34-29(33)31(27(3)32)26-28-23-20-21-24-30(28)5-2;/h20-21,23-24H,4-19,22,25-26H2,1-3H3;1H/q+1;/p-1
InChIKeyYREGUTUUPOGRLT-UHFFFAOYSA-M
XLogP4.74
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.64
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadecyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
The IUPAC name of octadecyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide (CID 15724575) is octadecyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide.
What is the SMILES notation for octadecyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
The canonical SMILES for octadecyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is CCCCCCCCCCCCCCCCCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O.[I-].
What is the InChIKey of octadecyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
The InChIKey is YREGUTUUPOGRLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H51N2O3.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-34-29(33)31(27(3)32)26-28-23-20-21-24-30(28)5-2;/h20-21,23-24H,4-19,22,25-26H2,1-3H3;1H/q+1;/p-1.
What are the key properties of octadecyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide?
octadecyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide has a molecular weight of 602.64 g/mol, XLogP of 4.74, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide is sourced from PubChem (CID 15724575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).