[5-amino-2-[[4-[6-[[4-[4-[6-[(8-amino-7-bromo-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]-4-bromophenyl]-phenylazanium

C64H68Br2N10O2+2 — CID 145240798

About [5-amino-2-[[4-[6-[[4-[4-[6-[(8-amino-7-bromo-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]-4-bromophenyl]-phenylazanium

[5-amino-2-[[4-[6-[[4-[4-[6-[(8-amino-7-bromo-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]-4-bromophenyl]-phenylazanium (PubChem CID 145240798) has the molecular formula C64H68Br2N10O2+2 and a molecular weight of 1169.12 g/mol. Its IUPAC name is [5-amino-2-[[4-[6-[[4-[4-[6-[(8-amino-7-bromo-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]-4-bromophenyl]-phenylazanium.

Molecular Properties

• Compound Name: [5-amino-2-[[4-[6-[[4-[4-[6-[(8-amino-7-bromo-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]-4-bromophenyl]-phenylazanium
• PubChem CID: 145240798
• Molecular Formula: C64H68Br2N10O2+2
• Molecular Weight: 1169.12 g/mol
• Exact Mass: 1166.39
• IUPAC Name: [5-amino-2-[[4-[6-[[4-[4-[6-[(8-amino-7-bromo-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]-4-bromophenyl]-phenylazanium
• SMILES: CC1=C/C(=N\c2cc(Br)c(N)cc2[NH2+]c2ccccc2)CC=C1NCCCCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCCCCNc3cc4c(cc3C)nc3cc(Br)c(N)cc3[n+]4-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C64H66Br2N10O2/c1-42-35-49(74-57-37-51(65)53(67)39-58(57)73-48-17-9-7-10-18-48)29-30-55(42)69-31-13-3-5-15-33-71-63(77)46-25-21-44(22-26-46)45-23-27-47(28-24-45)64(78)72-34-16-6-4-14-32-70-56-41-62-59(36-43(56)2)75-60-38-52(66)54(68)40-61(60)76(62)50-19-11-8-12-20-50/h7-12,17-28,30,35-41,69,73H,3-6,13-16,29,31-34,67H2,1-2H3,(H4,68,70,71,72,77,78)/p+2/b74-49-
• InChIKey: VBTNSCGKNWPBJL-LNSGCEFLSA-P
• XLogP: 13.14
• TPSA: 180.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.12
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-[[4-[6-[[4-[4-[6-[(8-amino-7-bromo-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]-4-bromophenyl]-phenylazanium?

The IUPAC name of [5-amino-2-[[4-[6-[[4-[4-[6-[(8-amino-7-bromo-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]-4-bromophenyl]-phenylazanium (CID 145240798) is [5-amino-2-[[4-[6-[[4-[4-[6-[(8-amino-7-bromo-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]-4-bromophenyl]-phenylazanium.

What is the SMILES notation for [5-amino-2-[[4-[6-[[4-[4-[6-[(8-amino-7-bromo-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]-4-bromophenyl]-phenylazanium?

The canonical SMILES for [5-amino-2-[[4-[6-[[4-[4-[6-[(8-amino-7-bromo-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]-4-bromophenyl]-phenylazanium is CC1=C/C(=N\c2cc(Br)c(N)cc2[NH2+]c2ccccc2)CC=C1NCCCCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCCCCNc3cc4c(cc3C)nc3cc(Br)c(N)cc3[n+]4-c3ccccc3)cc2)cc1.

What is the InChIKey of [5-amino-2-[[4-[6-[[4-[4-[6-[(8-amino-7-bromo-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]-4-bromophenyl]-phenylazanium?

The InChIKey is VBTNSCGKNWPBJL-LNSGCEFLSA-P. The full InChI is InChI=1S/C64H66Br2N10O2/c1-42-35-49(74-57-37-51(65)53(67)39-58(57)73-48-17-9-7-10-18-48)29-30-55(42)69-31-13-3-5-15-33-71-63(77)46-25-21-44(22-26-46)45-23-27-47(28-24-45)64(78)72-34-16-6-4-14-32-70-56-41-62-59(36-43(56)2)75-60-38-52(66)54(68)40-61(60)76(62)50-19-11-8-12-20-50/h7-12,17-28,30,35-41,69,73H,3-6,13-16,29,31-34,67H2,1-2H3,(H4,68,70,71,72,77,78)/p+2/b74-49-.

What are the key properties of [5-amino-2-[[4-[6-[[4-[4-[6-[(8-amino-7-bromo-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]-4-bromophenyl]-phenylazanium?

[5-amino-2-[[4-[6-[[4-[4-[6-[(8-amino-7-bromo-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]-4-bromophenyl]-phenylazanium has a molecular weight of 1169.12 g/mol, XLogP of 13.14, 23 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-2-[[4-[6-[[4-[4-[6-[(8-amino-7-bromo-3-methyl-10-phenylphenazin-10-ium-2-yl)amino]hexylcarbamoyl]phenyl]benzoyl]amino]hexylamino]-3-methylcyclohexa-2,4-dien-1-ylidene]amino]-4-bromophenyl]-phenylazanium is sourced from PubChem (CID 145240798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).