2-[N-(2-hydroxyethyl)-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]anilino]ethanol

C34H43N7O2+2 — CID 59000091

About 2-[N-(2-hydroxyethyl)-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]anilino]ethanol

2-[N-(2-hydroxyethyl)-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]anilino]ethanol (PubChem CID 59000091) has the molecular formula C34H43N7O2+2 and a molecular weight of 581.77 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]anilino]ethanol.

Molecular Properties

• Compound Name: 2-[N-(2-hydroxyethyl)-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]anilino]ethanol
• PubChem CID: 59000091
• Molecular Formula: C34H43N7O2+2
• Molecular Weight: 581.77 g/mol
• Exact Mass: 581.35
• IUPAC Name: 2-[N-(2-hydroxyethyl)-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]anilino]ethanol
• SMILES: CN(/N=C\c1cc[n+](CCCCCC[n+]2ccccc2/N=N/c2ccc(N(CCO)CCO)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C34H43N7O2/c1-38(32-11-5-4-6-12-32)35-29-30-18-23-39(24-19-30)20-8-2-3-9-21-41-22-10-7-13-34(41)37-36-31-14-16-33(17-15-31)40(25-27-42)26-28-43/h4-7,10-19,22-24,29,42-43H,2-3,8-9,20-21,25-28H2,1H3/q+2
• InChIKey: UMSJCYSHUSRGNK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 91.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.77
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[N-(2-hydroxyethyl)-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]anilino]ethanol?

The IUPAC name of 2-[N-(2-hydroxyethyl)-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]anilino]ethanol (CID 59000091) is 2-[N-(2-hydroxyethyl)-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]anilino]ethanol.

What is the SMILES notation for 2-[N-(2-hydroxyethyl)-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]anilino]ethanol?

The canonical SMILES for 2-[N-(2-hydroxyethyl)-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]anilino]ethanol is CN(/N=C\c1cc[n+](CCCCCC[n+]2ccccc2/N=N/c2ccc(N(CCO)CCO)cc2)cc1)c1ccccc1.

What is the InChIKey of 2-[N-(2-hydroxyethyl)-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]anilino]ethanol?

The InChIKey is UMSJCYSHUSRGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O2/c1-38(32-11-5-4-6-12-32)35-29-30-18-23-39(24-19-30)20-8-2-3-9-21-41-22-10-7-13-34(41)37-36-31-14-16-33(17-15-31)40(25-27-42)26-28-43/h4-7,10-19,22-24,29,42-43H,2-3,8-9,20-21,25-28H2,1H3/q+2.

What are the key properties of 2-[N-(2-hydroxyethyl)-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]anilino]ethanol?

2-[N-(2-hydroxyethyl)-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]anilino]ethanol has a molecular weight of 581.77 g/mol, XLogP of 5.20, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(2-hydroxyethyl)-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]anilino]ethanol is sourced from PubChem (CID 59000091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).