2-N-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octyl]-1,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine

C48H52N8+2 — CID 118279031

About 2-N-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octyl]-1,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine

2-N-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octyl]-1,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine (PubChem CID 118279031) has the molecular formula C48H52N8+2 and a molecular weight of 741.00 g/mol. Its IUPAC name is 2-N-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octyl]-1,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine.

Molecular Properties

• Compound Name: 2-N-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octyl]-1,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine
• PubChem CID: 118279031
• Molecular Formula: C48H52N8+2
• Molecular Weight: 741.00 g/mol
• Exact Mass: 740.43
• IUPAC Name: 2-N-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octyl]-1,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine
• SMILES: Cc1cc2nc3cc(C)c(NCCCCCCCCNc4ccc5nc6cc(C)c(N)cc6[n+](-c6ccccc6)c5c4C)cc3[n+](-c3ccccc3)c2cc1N
• InChI: InChI=1S/C48H50N8/c1-31-25-42-45(28-37(31)49)55(35-17-11-9-12-18-35)47-30-41(33(3)27-44(47)54-42)52-24-16-8-6-5-7-15-23-51-39-21-22-40-48(34(39)4)56(36-19-13-10-14-20-36)46-29-38(50)32(2)26-43(46)53-40/h9-14,17-22,25-30H,5-8,15-16,23-24H2,1-4H3,(H4,49,50,51,52)/p+2
• InChIKey: SYIBPSCOYFWUFL-UHFFFAOYSA-P
• XLogP: 9.91
• TPSA: 109.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.00
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	4
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_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octyl]-1,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine?

The IUPAC name of 2-N-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octyl]-1,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine (CID 118279031) is 2-N-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octyl]-1,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine.

What is the SMILES notation for 2-N-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octyl]-1,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine?

The canonical SMILES for 2-N-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octyl]-1,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine is Cc1cc2nc3cc(C)c(NCCCCCCCCNc4ccc5nc6cc(C)c(N)cc6[n+](-c6ccccc6)c5c4C)cc3[n+](-c3ccccc3)c2cc1N.

What is the InChIKey of 2-N-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octyl]-1,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine?

The InChIKey is SYIBPSCOYFWUFL-UHFFFAOYSA-P. The full InChI is InChI=1S/C48H50N8/c1-31-25-42-45(28-37(31)49)55(35-17-11-9-12-18-35)47-30-41(33(3)27-44(47)54-42)52-24-16-8-6-5-7-15-23-51-39-21-22-40-48(34(39)4)56(36-19-13-10-14-20-36)46-29-38(50)32(2)26-43(46)53-40/h9-14,17-22,25-30H,5-8,15-16,23-24H2,1-4H3,(H4,49,50,51,52)/p+2.

What are the key properties of 2-N-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octyl]-1,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine?

2-N-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octyl]-1,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine has a molecular weight of 741.00 g/mol, XLogP of 9.91, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octyl]-1,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine is sourced from PubChem (CID 118279031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).