bis(2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol);dinitrate;hydrate

C36H48N6O9 — CID 139087221

About bis(2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol);dinitrate;hydrate

bis(2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol);dinitrate;hydrate (PubChem CID 139087221) has the molecular formula C36H48N6O9 and a molecular weight of 708.81 g/mol. Its IUPAC name is bis(2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol);dinitrate;hydrate.

Molecular Properties

• Compound Name: bis(2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol);dinitrate;hydrate
• PubChem CID: 139087221
• Molecular Formula: C36H48N6O9
• Molecular Weight: 708.81 g/mol
• Exact Mass: 708.35
• IUPAC Name: bis(2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol);dinitrate;hydrate
• SMILES: CCN(CCO)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.CCN(CCO)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-]
• InChI: InChI=1S/2C18H23N2O.2NO3.H2O/c2*1-3-20(14-15-21)18-8-6-16(7-9-18)4-5-17-10-12-19(2)13-11-17;2*2-1(3)4;/h2*4-13,21H,3,14-15H2,1-2H3;;;1H2/q2*+1;2*-1
• InChIKey: SEXSFLGVGPDUOR-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 218.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.81
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 bis(2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol);dinitrate;hydrate?

The IUPAC name of bis(2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol);dinitrate;hydrate (CID 139087221) is bis(2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol);dinitrate;hydrate.

What is the SMILES notation for bis(2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol);dinitrate;hydrate?

The canonical SMILES for bis(2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol);dinitrate;hydrate is CCN(CCO)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.CCN(CCO)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].

What is the InChIKey of bis(2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol);dinitrate;hydrate?

The InChIKey is SEXSFLGVGPDUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H23N2O.2NO3.H2O/c2*1-3-20(14-15-21)18-8-6-16(7-9-18)4-5-17-10-12-19(2)13-11-17;2*2-1(3)4;/h2*4-13,21H,3,14-15H2,1-2H3;;;1H2/q2*+1;2*-1;.

What are the key properties of bis(2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol);dinitrate;hydrate?

bis(2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol);dinitrate;hydrate has a molecular weight of 708.81 g/mol, XLogP of 3.70, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol);dinitrate;hydrate is sourced from PubChem (CID 139087221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).