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

C41H43N8+ — CID 162653481

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

6-phenyl-5-[6-[3-[(1,2,3,4-tetrahydroacridin-9-ylamino)methyl]triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine (PubChem CID 162653481) has the molecular formula C41H43N8+ and a molecular weight of 647.85 g/mol. Its IUPAC name is 6-phenyl-5-[6-[3-[(1,2,3,4-tetrahydroacridin-9-ylamino)methyl]triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine.

Molecular Properties

• Compound Name: 6-phenyl-5-[6-[3-[(1,2,3,4-tetrahydroacridin-9-ylamino)methyl]triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine
• PubChem CID: 162653481
• Molecular Formula: C41H43N8+
• Molecular Weight: 647.85 g/mol
• Exact Mass: 647.36
• IUPAC Name: 6-phenyl-5-[6-[3-[(1,2,3,4-tetrahydroacridin-9-ylamino)methyl]triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine
• SMILES: Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cnnn1CNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21
• InChI: InChI=1S/C41H42N8/c42-29-19-21-32-33-22-20-30(43)25-39(33)48(41(36(32)24-29)28-12-4-3-5-13-28)23-11-2-1-6-14-31-26-45-47-49(31)27-44-40-34-15-7-9-17-37(34)46-38-18-10-8-16-35(38)40/h3-5,7,9,12-13,15,17,19-22,24-26,43H,1-2,6,8,10-11,14,16,18,23,27,42H2,(H,44,46)/p+1
• InChIKey: HVJDJYROPKCEBO-UHFFFAOYSA-O
• XLogP: 8.00
• TPSA: 111.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.85
LogP ≤ 5	8.00
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-[3-[(1,2,3,4-tetrahydroacridin-9-ylamino)methyl]triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine?

The IUPAC name of 6-phenyl-5-[6-[3-[(1,2,3,4-tetrahydroacridin-9-ylamino)methyl]triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine (CID 162653481) is 6-phenyl-5-[6-[3-[(1,2,3,4-tetrahydroacridin-9-ylamino)methyl]triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine.

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

The canonical SMILES for 6-phenyl-5-[6-[3-[(1,2,3,4-tetrahydroacridin-9-ylamino)methyl]triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine is Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cnnn1CNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21.

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

The InChIKey is HVJDJYROPKCEBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H42N8/c42-29-19-21-32-33-22-20-30(43)25-39(33)48(41(36(32)24-29)28-12-4-3-5-13-28)23-11-2-1-6-14-31-26-45-47-49(31)27-44-40-34-15-7-9-17-37(34)46-38-18-10-8-16-35(38)40/h3-5,7,9,12-13,15,17,19-22,24-26,43H,1-2,6,8,10-11,14,16,18,23,27,42H2,(H,44,46)/p+1.

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

6-phenyl-5-[6-[3-[(1,2,3,4-tetrahydroacridin-9-ylamino)methyl]triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine has a molecular weight of 647.85 g/mol, XLogP of 8.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-phenyl-5-[6-[3-[(1,2,3,4-tetrahydroacridin-9-ylamino)methyl]triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine is sourced from PubChem (CID 162653481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).