4-[4-[6-[[8-amino-3,7-dimethyl-10-(4-methylphenyl)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide;[5-amino-4-methyl-2-(methylideneamino)phenyl]-(4-methylphenyl)azanium

C69H82N10O2+2 — CID 145241035

About 4-[4-[6-[[8-amino-3,7-dimethyl-10-(4-methylphenyl)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide;[5-amino-4-methyl-2-(methylideneamino)phenyl]-(4-methylphenyl)azanium

4-[4-[6-[[8-amino-3,7-dimethyl-10-(4-methylphenyl)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide;[5-amino-4-methyl-2-(methylideneamino)phenyl]-(4-methylphenyl)azanium (PubChem CID 145241035) has the molecular formula C69H82N10O2+2 and a molecular weight of 1083.48 g/mol. Its IUPAC name is 4-[4-[6-[[8-amino-3,7-dimethyl-10-(4-methylphenyl)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide;[5-amino-4-methyl-2-(methylideneamino)phenyl]-(4-methylphenyl)azanium.

Molecular Properties

• Compound Name: 4-[4-[6-[[8-amino-3,7-dimethyl-10-(4-methylphenyl)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide;[5-amino-4-methyl-2-(methylideneamino)phenyl]-(4-methylphenyl)azanium
• PubChem CID: 145241035
• Molecular Formula: C69H82N10O2+2
• Molecular Weight: 1083.48 g/mol
• Exact Mass: 1082.66
• IUPAC Name: 4-[4-[6-[[8-amino-3,7-dimethyl-10-(4-methylphenyl)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide;[5-amino-4-methyl-2-(methylideneamino)phenyl]-(4-methylphenyl)azanium
• SMILES: C=Nc1cc(C)c(N)cc1[NH2+]c1ccc(C)cc1.CC1=CCCC=C1NCCCCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCCCCNc3cc4c(cc3C)nc3cc(C)c(N)cc3[n+]4-c3ccc(C)cc3)cc2)cc1
• InChI: InChI=1S/C54H63N7O2.C15H17N3/c1-37-17-27-45(28-18-37)61-51-35-46(55)39(3)33-49(51)60-50-34-40(4)48(36-52(50)61)57-30-12-6-8-14-32-59-54(63)44-25-21-42(22-26-44)41-19-23-43(24-20-41)53(62)58-31-13-7-5-11-29-56-47-16-10-9-15-38(47)2;1-10-4-6-12(7-5-10)18-15-9-13(16)11(2)8-14(15)17-3/h15-28,33-36,56H,5-14,29-32H2,1-4H3,(H4,55,57,58,59,62,63);4-9,18H,3,16H2,1-2H3/p+2
• InChIKey: ASSNYYNCPYEFBW-UHFFFAOYSA-P
• XLogP: 13.49
• TPSA: 180.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.48
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[8-amino-3,7-dimethyl-10-(4-methylphenyl)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide;[5-amino-4-methyl-2-(methylideneamino)phenyl]-(4-methylphenyl)azanium?

The IUPAC name of 4-[4-[6-[[8-amino-3,7-dimethyl-10-(4-methylphenyl)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide;[5-amino-4-methyl-2-(methylideneamino)phenyl]-(4-methylphenyl)azanium (CID 145241035) is 4-[4-[6-[[8-amino-3,7-dimethyl-10-(4-methylphenyl)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide;[5-amino-4-methyl-2-(methylideneamino)phenyl]-(4-methylphenyl)azanium.

What is the SMILES notation for 4-[4-[6-[[8-amino-3,7-dimethyl-10-(4-methylphenyl)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide;[5-amino-4-methyl-2-(methylideneamino)phenyl]-(4-methylphenyl)azanium?

The canonical SMILES for 4-[4-[6-[[8-amino-3,7-dimethyl-10-(4-methylphenyl)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide;[5-amino-4-methyl-2-(methylideneamino)phenyl]-(4-methylphenyl)azanium is C=Nc1cc(C)c(N)cc1[NH2+]c1ccc(C)cc1.CC1=CCCC=C1NCCCCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCCCCNc3cc4c(cc3C)nc3cc(C)c(N)cc3[n+]4-c3ccc(C)cc3)cc2)cc1.

What is the InChIKey of 4-[4-[6-[[8-amino-3,7-dimethyl-10-(4-methylphenyl)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide;[5-amino-4-methyl-2-(methylideneamino)phenyl]-(4-methylphenyl)azanium?

The InChIKey is ASSNYYNCPYEFBW-UHFFFAOYSA-P. The full InChI is InChI=1S/C54H63N7O2.C15H17N3/c1-37-17-27-45(28-18-37)61-51-35-46(55)39(3)33-49(51)60-50-34-40(4)48(36-52(50)61)57-30-12-6-8-14-32-59-54(63)44-25-21-42(22-26-44)41-19-23-43(24-20-41)53(62)58-31-13-7-5-11-29-56-47-16-10-9-15-38(47)2;1-10-4-6-12(7-5-10)18-15-9-13(16)11(2)8-14(15)17-3/h15-28,33-36,56H,5-14,29-32H2,1-4H3,(H4,55,57,58,59,62,63);4-9,18H,3,16H2,1-2H3/p+2.

What are the key properties of 4-[4-[6-[[8-amino-3,7-dimethyl-10-(4-methylphenyl)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide;[5-amino-4-methyl-2-(methylideneamino)phenyl]-(4-methylphenyl)azanium?

4-[4-[6-[[8-amino-3,7-dimethyl-10-(4-methylphenyl)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide;[5-amino-4-methyl-2-(methylideneamino)phenyl]-(4-methylphenyl)azanium has a molecular weight of 1083.48 g/mol, XLogP of 13.49, 23 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[[8-amino-3,7-dimethyl-10-(4-methylphenyl)phenazin-10-ium-2-yl]amino]hexylcarbamoyl]phenyl]-N-[6-[(6-methylcyclohexa-1,5-dien-1-yl)amino]hexyl]benzamide;[5-amino-4-methyl-2-(methylideneamino)phenyl]-(4-methylphenyl)azanium is sourced from PubChem (CID 145241035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).