6-[3-[8-[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]octoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine bromide

C48H50BrN6O2+ — CID 54612239

About 6-[3-[8-[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]octoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine bromide

6-[3-[8-[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]octoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine bromide (PubChem CID 54612239) has the molecular formula C48H50BrN6O2+ and a molecular weight of 822.87 g/mol. Its IUPAC name is 6-[3-[8-[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]octoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine bromide.

Molecular Properties

• Compound Name: 6-[3-[8-[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]octoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine bromide
• PubChem CID: 54612239
• Molecular Formula: C48H50BrN6O2+
• Molecular Weight: 822.87 g/mol
• Exact Mass: 821.32
• IUPAC Name: 6-[3-[8-[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]octoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine bromide
• SMILES: C[n+]1c(-c2cccc(OCCCCCCCCOc3cccc(-c4c5cc(N)ccc5c5ccc(N)cc5[n+]4C)c3)c2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]
• InChI: InChI=1S/C48H48N6O2.BrH/c1-53-45-29-35(51)17-21-41(45)39-19-15-33(49)27-43(39)47(53)31-11-9-13-37(25-31)55-23-7-5-3-4-6-8-24-56-38-14-10-12-32(26-38)48-44-28-34(50)16-20-40(44)42-22-18-36(52)30-46(42)54(48)2;/h9-22,25-30,51-52H,3-8,23-24,49-50H2,1-2H3;1H/p+1
• InChIKey: QCBILYNUJBEYCT-UHFFFAOYSA-O
• XLogP: 6.41
• TPSA: 130.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.87
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'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-[3-[8-[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]octoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine bromide?

The IUPAC name of 6-[3-[8-[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]octoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine bromide (CID 54612239) is 6-[3-[8-[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]octoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine bromide.

What is the SMILES notation for 6-[3-[8-[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]octoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine bromide?

The canonical SMILES for 6-[3-[8-[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]octoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine bromide is C[n+]1c(-c2cccc(OCCCCCCCCOc3cccc(-c4c5cc(N)ccc5c5ccc(N)cc5[n+]4C)c3)c2)c2cc(N)ccc2c2ccc(N)cc21.[Br-].

What is the InChIKey of 6-[3-[8-[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]octoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine bromide?

The InChIKey is QCBILYNUJBEYCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H48N6O2.BrH/c1-53-45-29-35(51)17-21-41(45)39-19-15-33(49)27-43(39)47(53)31-11-9-13-37(25-31)55-23-7-5-3-4-6-8-24-56-38-14-10-12-32(26-38)48-44-28-34(50)16-20-40(44)42-22-18-36(52)30-46(42)54(48)2;/h9-22,25-30,51-52H,3-8,23-24,49-50H2,1-2H3;1H/p+1.

What are the key properties of 6-[3-[8-[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]octoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine bromide?

6-[3-[8-[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]octoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine bromide has a molecular weight of 822.87 g/mol, XLogP of 6.41, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[8-[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenoxy]octoxy]phenyl]-5-methylphenanthridin-5-ium-3,8-diamine bromide is sourced from PubChem (CID 54612239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).