N-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline

C40H42N6+2 — CID 58637435

About N-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline

N-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline (PubChem CID 58637435) has the molecular formula C40H42N6+2 and a molecular weight of 606.82 g/mol. Its IUPAC name is N-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline.

Molecular Properties

• Compound Name: N-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline
• PubChem CID: 58637435
• Molecular Formula: C40H42N6+2
• Molecular Weight: 606.82 g/mol
• Exact Mass: 606.35
• IUPAC Name: N-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline
• SMILES: CN(/N=C/c1cc[n+](CCCCCC[n+]2c3ccccc3c(/C=N/N(C)c3ccccc3)c3ccccc32)cc1)c1ccccc1
• InChI: InChI=1S/C40H42N6/c1-43(34-17-7-5-8-18-34)41-31-33-25-29-45(30-26-33)27-15-3-4-16-28-46-39-23-13-11-21-36(39)38(37-22-12-14-24-40(37)46)32-42-44(2)35-19-9-6-10-20-35/h5-14,17-26,29-32H,3-4,15-16,27-28H2,1-2H3/q+2
• InChIKey: GHPNVFHHQGJUKS-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 38.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.82
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline?

The IUPAC name of N-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline (CID 58637435) is N-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline.

What is the SMILES notation for N-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline?

The canonical SMILES for N-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline is CN(/N=C/c1cc[n+](CCCCCC[n+]2c3ccccc3c(/C=N/N(C)c3ccccc3)c3ccccc32)cc1)c1ccccc1.

What is the InChIKey of N-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline?

The InChIKey is GHPNVFHHQGJUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N6/c1-43(34-17-7-5-8-18-34)41-31-33-25-29-45(30-26-33)27-15-3-4-16-28-46-39-23-13-11-21-36(39)38(37-22-12-14-24-40(37)46)32-42-44(2)35-19-9-6-10-20-35/h5-14,17-26,29-32H,3-4,15-16,27-28H2,1-2H3/q+2.

What are the key properties of N-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline?

N-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline has a molecular weight of 606.82 g/mol, XLogP of 7.77, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline is sourced from PubChem (CID 58637435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).