N-benzyl-N-ethyl-3-methyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline

C40H47N7+2 — CID 59000102

About N-benzyl-N-ethyl-3-methyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline

N-benzyl-N-ethyl-3-methyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline (PubChem CID 59000102) has the molecular formula C40H47N7+2 and a molecular weight of 625.87 g/mol. Its IUPAC name is N-benzyl-N-ethyl-3-methyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline.

Molecular Properties

• Compound Name: N-benzyl-N-ethyl-3-methyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline
• PubChem CID: 59000102
• Molecular Formula: C40H47N7+2
• Molecular Weight: 625.87 g/mol
• Exact Mass: 625.39
• IUPAC Name: N-benzyl-N-ethyl-3-methyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline
• SMILES: CCN(Cc1ccccc1)c1ccc(/N=N/c2cc[n+](CCCCCC[n+]3ccc(/C=N\N(C)c4ccccc4)cc3)cc2)c(C)c1
• InChI: InChI=1S/C40H47N7/c1-4-47(33-36-15-9-7-10-16-36)39-19-20-40(34(2)31-39)43-42-37-23-29-46(30-24-37)26-14-6-5-13-25-45-27-21-35(22-28-45)32-41-44(3)38-17-11-8-12-18-38/h7-12,15-24,27-32H,4-6,13-14,25-26,33H2,1-3H3/q+2
• InChIKey: HLCNLVOKZLZGKL-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 51.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.87
LogP ≤ 5	8.74
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-3-methyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline?

The IUPAC name of N-benzyl-N-ethyl-3-methyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline (CID 59000102) is N-benzyl-N-ethyl-3-methyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline.

What is the SMILES notation for N-benzyl-N-ethyl-3-methyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline?

The canonical SMILES for N-benzyl-N-ethyl-3-methyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline is CCN(Cc1ccccc1)c1ccc(/N=N/c2cc[n+](CCCCCC[n+]3ccc(/C=N\N(C)c4ccccc4)cc3)cc2)c(C)c1.

What is the InChIKey of N-benzyl-N-ethyl-3-methyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline?

The InChIKey is HLCNLVOKZLZGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N7/c1-4-47(33-36-15-9-7-10-16-36)39-19-20-40(34(2)31-39)43-42-37-23-29-46(30-24-37)26-14-6-5-13-25-45-27-21-35(22-28-45)32-41-44(3)38-17-11-8-12-18-38/h7-12,15-24,27-32H,4-6,13-14,25-26,33H2,1-3H3/q+2.

What are the key properties of N-benzyl-N-ethyl-3-methyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline?

N-benzyl-N-ethyl-3-methyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline has a molecular weight of 625.87 g/mol, XLogP of 8.74, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-ethyl-3-methyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline is sourced from PubChem (CID 59000102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).