N-[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]-4-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butanamide;bromide;chloride

C39H41BrClN7O — CID 172963123

About N-[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]-4-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butanamide;bromide;chloride

N-[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]-4-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butanamide;bromide;chloride (PubChem CID 172963123) has the molecular formula C39H41BrClN7O and a molecular weight of 739.16 g/mol. Its IUPAC name is N-[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]-4-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butanamide;bromide;chloride.

Molecular Properties

• Compound Name: N-[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]-4-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butanamide;bromide;chloride
• PubChem CID: 172963123
• Molecular Formula: C39H41BrClN7O
• Molecular Weight: 739.16 g/mol
• Exact Mass: 737.22
• IUPAC Name: N-[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]-4-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butanamide;bromide;chloride
• SMILES: CCN(CC)c1ccc2nc3ccc(NC(=O)CCC[n+]4ccc(/C=N/N(C)c5ccccc5)cc4)cc3[n+](-c3ccccc3)c2c1.[Br-].[Cl-]
• InChI: InChI=1S/C39H40N7O.BrH.ClH/c1-4-45(5-2)34-19-21-36-38(28-34)46(33-15-10-7-11-16-33)37-27-31(18-20-35(37)42-36)41-39(47)17-12-24-44-25-22-30(23-26-44)29-40-43(3)32-13-8-6-9-14-32;;/h6-11,13-16,18-23,25-29H,4-5,12,17,24H2,1-3H3;2*1H/q+1;;/p-1
• InChIKey: VHIHSRBAWFKMFG-UHFFFAOYSA-M
• XLogP: 0.70
• TPSA: 68.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.16
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]-4-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butanamide;bromide;chloride?

The IUPAC name of N-[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]-4-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butanamide;bromide;chloride (CID 172963123) is N-[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]-4-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butanamide;bromide;chloride.

What is the SMILES notation for N-[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]-4-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butanamide;bromide;chloride?

The canonical SMILES for N-[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]-4-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butanamide;bromide;chloride is CCN(CC)c1ccc2nc3ccc(NC(=O)CCC[n+]4ccc(/C=N/N(C)c5ccccc5)cc4)cc3[n+](-c3ccccc3)c2c1.[Br-].[Cl-].

What is the InChIKey of N-[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]-4-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butanamide;bromide;chloride?

The InChIKey is VHIHSRBAWFKMFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H40N7O.BrH.ClH/c1-4-45(5-2)34-19-21-36-38(28-34)46(33-15-10-7-11-16-33)37-27-31(18-20-35(37)42-36)41-39(47)17-12-24-44-25-22-30(23-26-44)29-40-43(3)32-13-8-6-9-14-32;;/h6-11,13-16,18-23,25-29H,4-5,12,17,24H2,1-3H3;2*1H/q+1;;/p-1.

What are the key properties of N-[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]-4-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butanamide;bromide;chloride?

N-[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]-4-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butanamide;bromide;chloride has a molecular weight of 739.16 g/mol, XLogP of 0.70, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]-4-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butanamide;bromide;chloride is sourced from PubChem (CID 172963123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).