N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide

C29H33Br2N7 — CID 172919753

About N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide

N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide (PubChem CID 172919753) has the molecular formula C29H33Br2N7 and a molecular weight of 639.44 g/mol. Its IUPAC name is N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide
• PubChem CID: 172919753
• Molecular Formula: C29H33Br2N7
• Molecular Weight: 639.44 g/mol
• Exact Mass: 637.12
• IUPAC Name: N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide
• SMILES: CN(C)c1ccc(/N=N/c2cc[n+](CCC[n+]3ccc(/C=N\N(C)c4ccccc4)cc3)cc2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C29H33N7.2BrH/c1-33(2)28-12-10-26(11-13-28)31-32-27-16-22-36(23-17-27)19-7-18-35-20-14-25(15-21-35)24-30-34(3)29-8-5-4-6-9-29;;/h4-6,8-17,20-24H,7,18-19H2,1-3H3;2*1H/q+2;;/p-2
• InChIKey: BHMZKFXLTLMIIP-UHFFFAOYSA-L
• XLogP: -0.69
• TPSA: 51.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.44
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide?

The IUPAC name of N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide (CID 172919753) is N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide.

What is the SMILES notation for N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide?

The canonical SMILES for N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide is CN(C)c1ccc(/N=N/c2cc[n+](CCC[n+]3ccc(/C=N\N(C)c4ccccc4)cc3)cc2)cc1.[Br-].[Br-].

What is the InChIKey of N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide?

The InChIKey is BHMZKFXLTLMIIP-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H33N7.2BrH/c1-33(2)28-12-10-26(11-13-28)31-32-27-16-22-36(23-17-27)19-7-18-35-20-14-25(15-21-35)24-30-34(3)29-8-5-4-6-9-29;;/h4-6,8-17,20-24H,7,18-19H2,1-3H3;2*1H/q+2;;/p-2.

What are the key properties of N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide?

N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide has a molecular weight of 639.44 g/mol, XLogP of -0.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide is sourced from PubChem (CID 172919753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).