N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide

C24H27IN3O3+ — CID 74404268

About N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide

N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide (PubChem CID 74404268) has the molecular formula C24H27IN3O3+ and a molecular weight of 532.40 g/mol. Its IUPAC name is N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide
• PubChem CID: 74404268
• Molecular Formula: C24H27IN3O3+
• Molecular Weight: 532.40 g/mol
• Exact Mass: 532.11
• IUPAC Name: N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide
• SMILES: CCN(CC)c1ccc2cc(C=Cc3cc[n+](CCNC(=O)CI)cc3)c(=O)oc2c1
• InChI: InChI=1S/C24H26IN3O3/c1-3-28(4-2)21-8-7-19-15-20(24(30)31-22(19)16-21)6-5-18-9-12-27(13-10-18)14-11-26-23(29)17-25/h5-10,12-13,15-16H,3-4,11,14,17H2,1-2H3/p+1
• InChIKey: FCIVFGQZQVLGHS-UHFFFAOYSA-O
• XLogP: 3.65
• TPSA: 66.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.40
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide?

The IUPAC name of N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide (CID 74404268) is N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide.

What is the SMILES notation for N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide?

The canonical SMILES for N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide is CCN(CC)c1ccc2cc(C=Cc3cc[n+](CCNC(=O)CI)cc3)c(=O)oc2c1.

What is the InChIKey of N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide?

The InChIKey is FCIVFGQZQVLGHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26IN3O3/c1-3-28(4-2)21-8-7-19-15-20(24(30)31-22(19)16-21)6-5-18-9-12-27(13-10-18)14-11-26-23(29)17-25/h5-10,12-13,15-16H,3-4,11,14,17H2,1-2H3/p+1.

What are the key properties of N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide?

N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide has a molecular weight of 532.40 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide is sourced from PubChem (CID 74404268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).