N-[5-(1-methoxyethenyl)-3-methyl-1,2-oxazol-4-yl]-2-[1-[(Z)-6-methoxy-4-methylidene-2-oxohex-5-enyl]azepan-1-ium-1-yl]acetamide

C23H34N3O5+ — CID 177002104

About N-[5-(1-methoxyethenyl)-3-methyl-1,2-oxazol-4-yl]-2-[1-[(Z)-6-methoxy-4-methylidene-2-oxohex-5-enyl]azepan-1-ium-1-yl]acetamide

N-[5-(1-methoxyethenyl)-3-methyl-1,2-oxazol-4-yl]-2-[1-[(Z)-6-methoxy-4-methylidene-2-oxohex-5-enyl]azepan-1-ium-1-yl]acetamide (PubChem CID 177002104) has the molecular formula C23H34N3O5+ and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[5-(1-methoxyethenyl)-3-methyl-1,2-oxazol-4-yl]-2-[1-[(Z)-6-methoxy-4-methylidene-2-oxohex-5-enyl]azepan-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-(1-methoxyethenyl)-3-methyl-1,2-oxazol-4-yl]-2-[1-[(Z)-6-methoxy-4-methylidene-2-oxohex-5-enyl]azepan-1-ium-1-yl]acetamide
• PubChem CID: 177002104
• Molecular Formula: C23H34N3O5+
• Molecular Weight: 432.54 g/mol
• Exact Mass: 432.25
• IUPAC Name: N-[5-(1-methoxyethenyl)-3-methyl-1,2-oxazol-4-yl]-2-[1-[(Z)-6-methoxy-4-methylidene-2-oxohex-5-enyl]azepan-1-ium-1-yl]acetamide
• SMILES: C=C(/C=C\OC)CC(=O)C[N+]1(CC(=O)Nc2c(C)noc2C(=C)OC)CCCCCC1
• InChI: InChI=1S/C23H33N3O5/c1-17(10-13-29-4)14-20(27)15-26(11-8-6-7-9-12-26)16-21(28)24-22-18(2)25-31-23(22)19(3)30-5/h10,13H,1,3,6-9,11-12,14-16H2,2,4-5H3/p+1/b13-10-
• InChIKey: HHOMWPKKJLAZSG-RAXLEYEMSA-O
• XLogP: 3.60
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.54
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-methoxyethenyl)-3-methyl-1,2-oxazol-4-yl]-2-[1-[(Z)-6-methoxy-4-methylidene-2-oxohex-5-enyl]azepan-1-ium-1-yl]acetamide?

The IUPAC name of N-[5-(1-methoxyethenyl)-3-methyl-1,2-oxazol-4-yl]-2-[1-[(Z)-6-methoxy-4-methylidene-2-oxohex-5-enyl]azepan-1-ium-1-yl]acetamide (CID 177002104) is N-[5-(1-methoxyethenyl)-3-methyl-1,2-oxazol-4-yl]-2-[1-[(Z)-6-methoxy-4-methylidene-2-oxohex-5-enyl]azepan-1-ium-1-yl]acetamide.

What is the SMILES notation for N-[5-(1-methoxyethenyl)-3-methyl-1,2-oxazol-4-yl]-2-[1-[(Z)-6-methoxy-4-methylidene-2-oxohex-5-enyl]azepan-1-ium-1-yl]acetamide?

The canonical SMILES for N-[5-(1-methoxyethenyl)-3-methyl-1,2-oxazol-4-yl]-2-[1-[(Z)-6-methoxy-4-methylidene-2-oxohex-5-enyl]azepan-1-ium-1-yl]acetamide is C=C(/C=C\OC)CC(=O)C[N+]1(CC(=O)Nc2c(C)noc2C(=C)OC)CCCCCC1.

What is the InChIKey of N-[5-(1-methoxyethenyl)-3-methyl-1,2-oxazol-4-yl]-2-[1-[(Z)-6-methoxy-4-methylidene-2-oxohex-5-enyl]azepan-1-ium-1-yl]acetamide?

The InChIKey is HHOMWPKKJLAZSG-RAXLEYEMSA-O. The full InChI is InChI=1S/C23H33N3O5/c1-17(10-13-29-4)14-20(27)15-26(11-8-6-7-9-12-26)16-21(28)24-22-18(2)25-31-23(22)19(3)30-5/h10,13H,1,3,6-9,11-12,14-16H2,2,4-5H3/p+1/b13-10-.

What are the key properties of N-[5-(1-methoxyethenyl)-3-methyl-1,2-oxazol-4-yl]-2-[1-[(Z)-6-methoxy-4-methylidene-2-oxohex-5-enyl]azepan-1-ium-1-yl]acetamide?

N-[5-(1-methoxyethenyl)-3-methyl-1,2-oxazol-4-yl]-2-[1-[(Z)-6-methoxy-4-methylidene-2-oxohex-5-enyl]azepan-1-ium-1-yl]acetamide has a molecular weight of 432.54 g/mol, XLogP of 3.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-methoxyethenyl)-3-methyl-1,2-oxazol-4-yl]-2-[1-[(Z)-6-methoxy-4-methylidene-2-oxohex-5-enyl]azepan-1-ium-1-yl]acetamide is sourced from PubChem (CID 177002104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).