N-[7-[4-(4-amino-2-anilino-5-methylphenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]-7-oxoheptyl]-4-[4-[[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)-7-oxoheptyl]carbamoyl]phenyl]benzamide

C68H71N8O4+ — CID 145240693

About N-[7-[4-(4-amino-2-anilino-5-methylphenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]-7-oxoheptyl]-4-[4-[[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)-7-oxoheptyl]carbamoyl]phenyl]benzamide

N-[7-[4-(4-amino-2-anilino-5-methylphenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]-7-oxoheptyl]-4-[4-[[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)-7-oxoheptyl]carbamoyl]phenyl]benzamide (PubChem CID 145240693) has the molecular formula C68H71N8O4+ and a molecular weight of 1064.37 g/mol. Its IUPAC name is N-[7-[4-(4-amino-2-anilino-5-methylphenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]-7-oxoheptyl]-4-[4-[[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)-7-oxoheptyl]carbamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[7-[4-(4-amino-2-anilino-5-methylphenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]-7-oxoheptyl]-4-[4-[[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)-7-oxoheptyl]carbamoyl]phenyl]benzamide
• PubChem CID: 145240693
• Molecular Formula: C68H71N8O4+
• Molecular Weight: 1064.37 g/mol
• Exact Mass: 1063.56
• IUPAC Name: N-[7-[4-(4-amino-2-anilino-5-methylphenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]-7-oxoheptyl]-4-[4-[[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)-7-oxoheptyl]carbamoyl]phenyl]benzamide
• SMILES: CC1=C/C(=N\c2cc(C)c(N)cc2Nc2ccccc2)CC=C1C(=O)CCCCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCCCCC(=O)c3cc4c(cc3C)nc3cc(C)c(N)cc3[n+]4-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C68H70N8O4/c1-44-37-53(74-59-39-46(3)57(69)42-60(59)73-52-19-11-9-12-20-52)33-34-55(44)65(77)23-15-5-7-17-35-71-67(79)50-29-25-48(26-30-50)49-27-31-51(32-28-49)68(80)72-36-18-8-6-16-24-66(78)56-41-63-61(38-45(56)2)75-62-40-47(4)58(70)43-64(62)76(63)54-21-13-10-14-22-54/h9-14,19-22,25-32,34,37-43,70,73H,5-8,15-18,23-24,33,35-36,69H2,1-4H3,(H2,71,72,79,80)/p+1/b74-53-
• InChIKey: NSPBXEGDNSCMPA-CGBRUHTNSA-O
• XLogP: 14.03
• TPSA: 185.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.37
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 N-[7-[4-(4-amino-2-anilino-5-methylphenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]-7-oxoheptyl]-4-[4-[[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)-7-oxoheptyl]carbamoyl]phenyl]benzamide?

The IUPAC name of N-[7-[4-(4-amino-2-anilino-5-methylphenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]-7-oxoheptyl]-4-[4-[[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)-7-oxoheptyl]carbamoyl]phenyl]benzamide (CID 145240693) is N-[7-[4-(4-amino-2-anilino-5-methylphenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]-7-oxoheptyl]-4-[4-[[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)-7-oxoheptyl]carbamoyl]phenyl]benzamide.

What is the SMILES notation for N-[7-[4-(4-amino-2-anilino-5-methylphenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]-7-oxoheptyl]-4-[4-[[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)-7-oxoheptyl]carbamoyl]phenyl]benzamide?

The canonical SMILES for N-[7-[4-(4-amino-2-anilino-5-methylphenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]-7-oxoheptyl]-4-[4-[[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)-7-oxoheptyl]carbamoyl]phenyl]benzamide is CC1=C/C(=N\c2cc(C)c(N)cc2Nc2ccccc2)CC=C1C(=O)CCCCCCNC(=O)c1ccc(-c2ccc(C(=O)NCCCCCCC(=O)c3cc4c(cc3C)nc3cc(C)c(N)cc3[n+]4-c3ccccc3)cc2)cc1.

What is the InChIKey of N-[7-[4-(4-amino-2-anilino-5-methylphenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]-7-oxoheptyl]-4-[4-[[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)-7-oxoheptyl]carbamoyl]phenyl]benzamide?

The InChIKey is NSPBXEGDNSCMPA-CGBRUHTNSA-O. The full InChI is InChI=1S/C68H70N8O4/c1-44-37-53(74-59-39-46(3)57(69)42-60(59)73-52-19-11-9-12-20-52)33-34-55(44)65(77)23-15-5-7-17-35-71-67(79)50-29-25-48(26-30-50)49-27-31-51(32-28-49)68(80)72-36-18-8-6-16-24-66(78)56-41-63-61(38-45(56)2)75-62-40-47(4)58(70)43-64(62)76(63)54-21-13-10-14-22-54/h9-14,19-22,25-32,34,37-43,70,73H,5-8,15-18,23-24,33,35-36,69H2,1-4H3,(H2,71,72,79,80)/p+1/b74-53-.

What are the key properties of N-[7-[4-(4-amino-2-anilino-5-methylphenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]-7-oxoheptyl]-4-[4-[[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)-7-oxoheptyl]carbamoyl]phenyl]benzamide?

N-[7-[4-(4-amino-2-anilino-5-methylphenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]-7-oxoheptyl]-4-[4-[[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)-7-oxoheptyl]carbamoyl]phenyl]benzamide has a molecular weight of 1064.37 g/mol, XLogP of 14.03, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-(4-amino-2-anilino-5-methylphenyl)imino-6-methylcyclohexa-1,5-dien-1-yl]-7-oxoheptyl]-4-[4-[[7-(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)-7-oxoheptyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 145240693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).