2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide

C26H29BrIN3O4 — CID 67869419

IUPAC2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide
SMILESCCC[n+]1cc(Br)cc(C(=O)NCCN(C(=O)OCCOc2ccccc2)c2ccccc2)c1.[I-]
InChIInChI=1S/C26H28BrN3O4.HI/c1-2-14-29-19-21(18-22(27)20-29)25(31)28-13-15-30(23-9-5-3-6-10-23)26(32)34-17-16-33-24-11-7-4-8-12-24;/h3-12,18-20H,2,13-17H2,1H3;1H
InChIKeyXDVAOAHSURRVEN-UHFFFAOYSA-N
MW654.34 g/mol
LogP1.60
Rot. Bonds11

About 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide

2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide (PubChem CID 67869419) has the molecular formula C26H29BrIN3O4 and a molecular weight of 654.34 g/mol. Its IUPAC name is 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide.

Molecular Properties

Compound Name2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide
PubChem CID67869419
Molecular FormulaC26H29BrIN3O4
Molecular Weight654.34 g/mol
Exact Mass653.04
IUPAC Name2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide
SMILESCCC[n+]1cc(Br)cc(C(=O)NCCN(C(=O)OCCOc2ccccc2)c2ccccc2)c1.[I-]
InChIInChI=1S/C26H28BrN3O4.HI/c1-2-14-29-19-21(18-22(27)20-29)25(31)28-13-15-30(23-9-5-3-6-10-23)26(32)34-17-16-33-24-11-7-4-8-12-24;/h3-12,18-20H,2,13-17H2,1H3;1H
InChIKeyXDVAOAHSURRVEN-UHFFFAOYSA-N
XLogP1.60
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide?
The IUPAC name of 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide (CID 67869419) is 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide.
What is the SMILES notation for 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide?
The canonical SMILES for 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide is CCC[n+]1cc(Br)cc(C(=O)NCCN(C(=O)OCCOc2ccccc2)c2ccccc2)c1.[I-].
What is the InChIKey of 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide?
The InChIKey is XDVAOAHSURRVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O4.HI/c1-2-14-29-19-21(18-22(27)20-29)25(31)28-13-15-30(23-9-5-3-6-10-23)26(32)34-17-16-33-24-11-7-4-8-12-24;/h3-12,18-20H,2,13-17H2,1H3;1H.
What are the key properties of 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide?
2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide has a molecular weight of 654.34 g/mol, XLogP of 1.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl N-[2-[(5-bromo-1-propylpyridin-1-ium-3-carbonyl)amino]ethyl]-N-phenylcarbamate iodide is sourced from PubChem (CID 67869419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).