4-[4-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octanoyl]phenyl]-N-[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)heptyl]benzamide dichloride

C68H72Cl2N8O2 — CID 160961939

About 4-[4-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octanoyl]phenyl]-N-[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)heptyl]benzamide dichloride

4-[4-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octanoyl]phenyl]-N-[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)heptyl]benzamide dichloride (PubChem CID 160961939) has the molecular formula C68H72Cl2N8O2 and a molecular weight of 1104.28 g/mol. Its IUPAC name is 4-[4-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octanoyl]phenyl]-N-[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)heptyl]benzamide dichloride.

Molecular Properties

• Compound Name: 4-[4-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octanoyl]phenyl]-N-[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)heptyl]benzamide dichloride
• PubChem CID: 160961939
• Molecular Formula: C68H72Cl2N8O2
• Molecular Weight: 1104.28 g/mol
• Exact Mass: 1102.52
• IUPAC Name: 4-[4-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octanoyl]phenyl]-N-[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)heptyl]benzamide dichloride
• SMILES: Cc1cc2nc3cc(C)c(CCCCCCCNC(=O)c4ccc(-c5ccc(C(=O)CCCCCCCNc6cc7c(cc6C)nc6cc(C)c(N)cc6[n+]7-c6ccccc6)cc5)cc4)cc3[n+](-c3ccccc3)c2cc1N.[Cl-].[Cl-]
• InChI: InChI=1S/C68H70N8O2.2ClH/c1-45-37-59-63(75(54-22-14-11-15-23-54)64-42-56(69)46(2)38-60(64)73-59)41-53(45)21-13-7-5-10-20-36-72-68(78)52-33-29-50(30-34-52)49-27-31-51(32-28-49)67(77)26-18-8-6-9-19-35-71-58-44-66-62(40-48(58)4)74-61-39-47(3)57(70)43-65(61)76(66)55-24-16-12-17-25-55;;/h11-12,14-17,22-25,27-34,37-44,69H,5-10,13,18-21,26,35-36H2,1-4H3,(H3,70,71,72,78);2*1H
• InChIKey: XXLQUEBLAGMMRF-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 143.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1104.28
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	4
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_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octanoyl]phenyl]-N-[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)heptyl]benzamide dichloride?

The IUPAC name of 4-[4-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octanoyl]phenyl]-N-[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)heptyl]benzamide dichloride (CID 160961939) is 4-[4-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octanoyl]phenyl]-N-[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)heptyl]benzamide dichloride.

What is the SMILES notation for 4-[4-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octanoyl]phenyl]-N-[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)heptyl]benzamide dichloride?

The canonical SMILES for 4-[4-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octanoyl]phenyl]-N-[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)heptyl]benzamide dichloride is Cc1cc2nc3cc(C)c(CCCCCCCNC(=O)c4ccc(-c5ccc(C(=O)CCCCCCCNc6cc7c(cc6C)nc6cc(C)c(N)cc6[n+]7-c6ccccc6)cc5)cc4)cc3[n+](-c3ccccc3)c2cc1N.[Cl-].[Cl-].

What is the InChIKey of 4-[4-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octanoyl]phenyl]-N-[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)heptyl]benzamide dichloride?

The InChIKey is XXLQUEBLAGMMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H70N8O2.2ClH/c1-45-37-59-63(75(54-22-14-11-15-23-54)64-42-56(69)46(2)38-60(64)73-59)41-53(45)21-13-7-5-10-20-36-72-68(78)52-33-29-50(30-34-52)49-27-31-51(32-28-49)67(77)26-18-8-6-9-19-35-71-58-44-66-62(40-48(58)4)74-61-39-47(3)57(70)43-65(61)76(66)55-24-16-12-17-25-55;;/h11-12,14-17,22-25,27-34,37-44,69H,5-10,13,18-21,26,35-36H2,1-4H3,(H3,70,71,72,78);2*1H.

What are the key properties of 4-[4-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octanoyl]phenyl]-N-[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)heptyl]benzamide dichloride?

4-[4-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octanoyl]phenyl]-N-[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)heptyl]benzamide dichloride has a molecular weight of 1104.28 g/mol, XLogP of 8.27, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[8-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)amino]octanoyl]phenyl]-N-[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)heptyl]benzamide dichloride is sourced from PubChem (CID 160961939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).