N-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide

C64H68N12O2+2 — CID 145240967

About N-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide

N-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide (PubChem CID 145240967) has the molecular formula C64H68N12O2+2 and a molecular weight of 1037.33 g/mol. Its IUPAC name is N-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide
• PubChem CID: 145240967
• Molecular Formula: C64H68N12O2+2
• Molecular Weight: 1037.33 g/mol
• Exact Mass: 1036.56
• IUPAC Name: N-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide
• SMILES: Cc1cc2nc3cc(N)c(N)cc3[n+](-c3ccccc3)c2cc1NCCCCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCCCCNc3cc4c(cc3C)nc3cc(N)c(N)cc3[n+]4-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C64H66N12O2/c1-41-33-55-61(75(47-17-9-7-10-18-47)59-37-51(67)49(65)35-57(59)73-55)39-53(41)69-29-13-3-5-15-31-71-63(77)45-25-21-43(22-26-45)44-23-27-46(28-24-44)64(78)72-32-16-6-4-14-30-70-54-40-62-56(34-42(54)2)74-58-36-50(66)52(68)38-60(58)76(62)48-19-11-8-12-20-48/h7-12,17-28,33-40H,3-6,13-16,29-32H2,1-2H3,(H10,65,66,67,68,69,70,71,72,73,74,77,78)/p+2
• InChIKey: JAPIIMORFHCVNY-UHFFFAOYSA-P
• XLogP: 11.06
• TPSA: 219.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.33
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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 N-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide?

The IUPAC name of N-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide (CID 145240967) is N-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide.

What is the SMILES notation for N-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide?

The canonical SMILES for N-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide is Cc1cc2nc3cc(N)c(N)cc3[n+](-c3ccccc3)c2cc1NCCCCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCCCCNc3cc4c(cc3C)nc3cc(N)c(N)cc3[n+]4-c3ccccc3)cc2)cc1.

What is the InChIKey of N-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide?

The InChIKey is JAPIIMORFHCVNY-UHFFFAOYSA-P. The full InChI is InChI=1S/C64H66N12O2/c1-41-33-55-61(75(47-17-9-7-10-18-47)59-37-51(67)49(65)35-57(59)73-55)39-53(41)69-29-13-3-5-15-31-71-63(77)45-25-21-43(22-26-45)44-23-27-46(28-24-44)64(78)72-32-16-6-4-14-30-70-54-40-62-56(34-42(54)2)74-58-36-50(66)52(68)38-60(58)76(62)48-19-11-8-12-20-48/h7-12,17-28,33-40H,3-6,13-16,29-32H2,1-2H3,(H10,65,66,67,68,69,70,71,72,73,74,77,78)/p+2.

What are the key properties of N-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide?

N-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide has a molecular weight of 1037.33 g/mol, XLogP of 11.06, 21 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexyl]-4-[4-[6-[(7,8-diamino-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzamide is sourced from PubChem (CID 145240967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).