6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine

C41H48N7+ — CID 11169647

About 6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine

6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine (PubChem CID 11169647) has the molecular formula C41H48N7+ and a molecular weight of 638.88 g/mol. Its IUPAC name is 6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine.

Molecular Properties

• Compound Name: 6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine
• PubChem CID: 11169647
• Molecular Formula: C41H48N7+
• Molecular Weight: 638.88 g/mol
• Exact Mass: 638.40
• IUPAC Name: 6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine
• SMILES: Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCCNCCCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21
• InChI: InChI=1S/C41H47N7/c42-30-17-19-32-33-20-18-31(43)28-39(33)48(41(36(32)27-30)29-11-2-1-3-12-29)26-10-24-45-22-8-21-44-23-9-25-46-40-34-13-4-6-15-37(34)47-38-16-7-5-14-35(38)40/h1-4,6,11-13,15,17-20,27-28,43-45H,5,7-10,14,16,21-26,42H2,(H,46,47)/p+1
• InChIKey: UXTFWAJYDNDQIT-UHFFFAOYSA-O
• XLogP: 7.00
• TPSA: 104.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.88
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine?

The IUPAC name of 6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine (CID 11169647) is 6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine.

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

The canonical SMILES for 6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine is Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCCNCCCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21.

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

The InChIKey is UXTFWAJYDNDQIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H47N7/c42-30-17-19-32-33-20-18-31(43)28-39(33)48(41(36(32)27-30)29-11-2-1-3-12-29)26-10-24-45-22-8-21-44-23-9-25-46-40-34-13-4-6-15-37(34)47-38-16-7-5-14-35(38)40/h1-4,6,11-13,15,17-20,27-28,43-45H,5,7-10,14,16,21-26,42H2,(H,46,47)/p+1.

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

6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine has a molecular weight of 638.88 g/mol, XLogP of 7.00, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-phenyl-5-[3-[3-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propylamino]propylamino]propyl]phenanthridin-5-ium-3,8-diamine is sourced from PubChem (CID 11169647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).