6-methoxy-N-[2-[1-[(2-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide

C26H24BrN3O4 — CID 162672649

About 6-methoxy-N-[2-[1-[(2-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide

6-methoxy-N-[2-[1-[(2-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide (PubChem CID 162672649) has the molecular formula C26H24BrN3O4 and a molecular weight of 522.40 g/mol. Its IUPAC name is 6-methoxy-N-[2-[1-[(2-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide.

Molecular Properties

• Compound Name: 6-methoxy-N-[2-[1-[(2-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide
• PubChem CID: 162672649
• Molecular Formula: C26H24BrN3O4
• Molecular Weight: 522.40 g/mol
• Exact Mass: 521.10
• IUPAC Name: 6-methoxy-N-[2-[1-[(2-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide
• SMILES: COc1ccc2cc(C(=O)NCCc3cc[n+](Cc4ccccc4[N+](=O)[O-])cc3)ccc2c1.[Br-]
• InChI: InChI=1S/C26H23N3O4.BrH/c1-33-24-9-8-20-16-22(7-6-21(20)17-24)26(30)27-13-10-19-11-14-28(15-12-19)18-23-4-2-3-5-25(23)29(31)32;/h2-9,11-12,14-17H,10,13,18H2,1H3;1H
• InChIKey: YYOFSNGMUVTWCL-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 85.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.40
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[2-[1-[(2-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide?

The IUPAC name of 6-methoxy-N-[2-[1-[(2-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide (CID 162672649) is 6-methoxy-N-[2-[1-[(2-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide.

What is the SMILES notation for 6-methoxy-N-[2-[1-[(2-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide?

The canonical SMILES for 6-methoxy-N-[2-[1-[(2-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide is COc1ccc2cc(C(=O)NCCc3cc[n+](Cc4ccccc4[N+](=O)[O-])cc3)ccc2c1.[Br-].

What is the InChIKey of 6-methoxy-N-[2-[1-[(2-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide?

The InChIKey is YYOFSNGMUVTWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4.BrH/c1-33-24-9-8-20-16-22(7-6-21(20)17-24)26(30)27-13-10-19-11-14-28(15-12-19)18-23-4-2-3-5-25(23)29(31)32;/h2-9,11-12,14-17H,10,13,18H2,1H3;1H.

What are the key properties of 6-methoxy-N-[2-[1-[(2-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide?

6-methoxy-N-[2-[1-[(2-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide has a molecular weight of 522.40 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-N-[2-[1-[(2-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide is sourced from PubChem (CID 162672649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).