3-[7,12-bis(ethenyl)-18-[3-[6-[[hydroxy-(10-methylacridin-9-ylidene)methyl]amino]hexylamino]-2-oxopropyl]-3,8,13,17-tetramethylporphyrin-2-yl]propanoic acid

C55H57N7O4 — CID 102464633

About 3-[7,12-bis(ethenyl)-18-[3-[6-[[hydroxy-(10-methylacridin-9-ylidene)methyl]amino]hexylamino]-2-oxopropyl]-3,8,13,17-tetramethylporphyrin-2-yl]propanoic acid

3-[7,12-bis(ethenyl)-18-[3-[6-[[hydroxy-(10-methylacridin-9-ylidene)methyl]amino]hexylamino]-2-oxopropyl]-3,8,13,17-tetramethylporphyrin-2-yl]propanoic acid (PubChem CID 102464633) has the molecular formula C55H57N7O4 and a molecular weight of 880.11 g/mol. Its IUPAC name is 3-[7,12-bis(ethenyl)-18-[3-[6-[[hydroxy-(10-methylacridin-9-ylidene)methyl]amino]hexylamino]-2-oxopropyl]-3,8,13,17-tetramethylporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7,12-bis(ethenyl)-18-[3-[6-[[hydroxy-(10-methylacridin-9-ylidene)methyl]amino]hexylamino]-2-oxopropyl]-3,8,13,17-tetramethylporphyrin-2-yl]propanoic acid
• PubChem CID: 102464633
• Molecular Formula: C55H57N7O4
• Molecular Weight: 880.11 g/mol
• Exact Mass: 879.45
• IUPAC Name: 3-[7,12-bis(ethenyl)-18-[3-[6-[[hydroxy-(10-methylacridin-9-ylidene)methyl]amino]hexylamino]-2-oxopropyl]-3,8,13,17-tetramethylporphyrin-2-yl]propanoic acid
• SMILES: C=CC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5C=C)C(C)=C4CCC(=O)O)C(CC(=O)CNCCCCCCNC(O)=C1c2ccccc2N(C)c2ccccc21)=C3C
• InChI: InChI=1S/C55H57N7O4/c1-8-37-32(3)43-27-44-35(6)42(50(61-44)30-49-39(22-23-53(64)65)34(5)46(60-49)29-48-38(9-2)33(4)45(59-48)28-47(37)58-43)26-36(63)31-56-24-16-10-11-17-25-57-55(66)54-40-18-12-14-20-51(40)62(7)52-21-15-13-19-41(52)54/h8-9,12-15,18-21,27-30,56-57,66H,1-2,10-11,16-17,22-26,31H2,3-7H3,(H,64,65)/b43-27-,44-27-,45-28-,46-29-,47-28-,48-29-,49-30-,50-30-
• InChIKey: BZZAKJFIRJQPPS-UUAHVTOXSA-N
• XLogP: 10.61
• TPSA: 151.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.11
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7,12-bis(ethenyl)-18-[3-[6-[[hydroxy-(10-methylacridin-9-ylidene)methyl]amino]hexylamino]-2-oxopropyl]-3,8,13,17-tetramethylporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[7,12-bis(ethenyl)-18-[3-[6-[[hydroxy-(10-methylacridin-9-ylidene)methyl]amino]hexylamino]-2-oxopropyl]-3,8,13,17-tetramethylporphyrin-2-yl]propanoic acid (CID 102464633) is 3-[7,12-bis(ethenyl)-18-[3-[6-[[hydroxy-(10-methylacridin-9-ylidene)methyl]amino]hexylamino]-2-oxopropyl]-3,8,13,17-tetramethylporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[7,12-bis(ethenyl)-18-[3-[6-[[hydroxy-(10-methylacridin-9-ylidene)methyl]amino]hexylamino]-2-oxopropyl]-3,8,13,17-tetramethylporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[7,12-bis(ethenyl)-18-[3-[6-[[hydroxy-(10-methylacridin-9-ylidene)methyl]amino]hexylamino]-2-oxopropyl]-3,8,13,17-tetramethylporphyrin-2-yl]propanoic acid is C=CC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5C=C)C(C)=C4CCC(=O)O)C(CC(=O)CNCCCCCCNC(O)=C1c2ccccc2N(C)c2ccccc21)=C3C.

What is the InChIKey of 3-[7,12-bis(ethenyl)-18-[3-[6-[[hydroxy-(10-methylacridin-9-ylidene)methyl]amino]hexylamino]-2-oxopropyl]-3,8,13,17-tetramethylporphyrin-2-yl]propanoic acid?

The InChIKey is BZZAKJFIRJQPPS-UUAHVTOXSA-N. The full InChI is InChI=1S/C55H57N7O4/c1-8-37-32(3)43-27-44-35(6)42(50(61-44)30-49-39(22-23-53(64)65)34(5)46(60-49)29-48-38(9-2)33(4)45(59-48)28-47(37)58-43)26-36(63)31-56-24-16-10-11-17-25-57-55(66)54-40-18-12-14-20-51(40)62(7)52-21-15-13-19-41(52)54/h8-9,12-15,18-21,27-30,56-57,66H,1-2,10-11,16-17,22-26,31H2,3-7H3,(H,64,65)/b43-27-,44-27-,45-28-,46-29-,47-28-,48-29-,49-30-,50-30-.

What are the key properties of 3-[7,12-bis(ethenyl)-18-[3-[6-[[hydroxy-(10-methylacridin-9-ylidene)methyl]amino]hexylamino]-2-oxopropyl]-3,8,13,17-tetramethylporphyrin-2-yl]propanoic acid?

3-[7,12-bis(ethenyl)-18-[3-[6-[[hydroxy-(10-methylacridin-9-ylidene)methyl]amino]hexylamino]-2-oxopropyl]-3,8,13,17-tetramethylporphyrin-2-yl]propanoic acid has a molecular weight of 880.11 g/mol, XLogP of 10.61, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7,12-bis(ethenyl)-18-[3-[6-[[hydroxy-(10-methylacridin-9-ylidene)methyl]amino]hexylamino]-2-oxopropyl]-3,8,13,17-tetramethylporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 102464633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).