6-phenyl-5-[6-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]hexyl]phenanthridin-5-ium-3,8-diamine

C42H45N8+ — CID 11456565

About 6-phenyl-5-[6-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]hexyl]phenanthridin-5-ium-3,8-diamine

6-phenyl-5-[6-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]hexyl]phenanthridin-5-ium-3,8-diamine (PubChem CID 11456565) has the molecular formula C42H45N8+ and a molecular weight of 661.88 g/mol. Its IUPAC name is 6-phenyl-5-[6-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]hexyl]phenanthridin-5-ium-3,8-diamine.

Molecular Properties

• Compound Name: 6-phenyl-5-[6-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]hexyl]phenanthridin-5-ium-3,8-diamine
• PubChem CID: 11456565
• Molecular Formula: C42H45N8+
• Molecular Weight: 661.88 g/mol
• Exact Mass: 661.38
• IUPAC Name: 6-phenyl-5-[6-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]hexyl]phenanthridin-5-ium-3,8-diamine
• SMILES: Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCn1nncc1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21
• InChI: InChI=1S/C42H44N8/c43-30-18-20-33-34-21-19-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-10-1-2-11-25-50-32(28-46-48-50)22-23-45-41-35-14-6-8-16-38(35)47-39-17-9-7-15-36(39)41/h3-6,8,12-14,16,18-21,26-28,44H,1-2,7,9-11,15,17,22-25,43H2,(H,45,47)/p+1
• InChIKey: HQYGVSLTQCQYBB-UHFFFAOYSA-O
• XLogP: 8.05
• TPSA: 111.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.88
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-5-[6-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]hexyl]phenanthridin-5-ium-3,8-diamine?

The IUPAC name of 6-phenyl-5-[6-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]hexyl]phenanthridin-5-ium-3,8-diamine (CID 11456565) is 6-phenyl-5-[6-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]hexyl]phenanthridin-5-ium-3,8-diamine.

What is the SMILES notation for 6-phenyl-5-[6-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]hexyl]phenanthridin-5-ium-3,8-diamine?

The canonical SMILES for 6-phenyl-5-[6-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]hexyl]phenanthridin-5-ium-3,8-diamine is Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCn1nncc1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21.

What is the InChIKey of 6-phenyl-5-[6-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]hexyl]phenanthridin-5-ium-3,8-diamine?

The InChIKey is HQYGVSLTQCQYBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H44N8/c43-30-18-20-33-34-21-19-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-10-1-2-11-25-50-32(28-46-48-50)22-23-45-41-35-14-6-8-16-38(35)47-39-17-9-7-15-36(39)41/h3-6,8,12-14,16,18-21,26-28,44H,1-2,7,9-11,15,17,22-25,43H2,(H,45,47)/p+1.

What are the key properties of 6-phenyl-5-[6-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]hexyl]phenanthridin-5-ium-3,8-diamine?

6-phenyl-5-[6-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]hexyl]phenanthridin-5-ium-3,8-diamine has a molecular weight of 661.88 g/mol, XLogP of 8.05, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-phenyl-5-[6-[5-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-1-yl]hexyl]phenanthridin-5-ium-3,8-diamine is sourced from PubChem (CID 11456565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).