N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-23H-porphyrin-5-ylidene]-1-pyridinyl]pentanamide

C58H67N12O+3 — CID 135803960

About N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-23H-porphyrin-5-ylidene]-1-pyridinyl]pentanamide

N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-23H-porphyrin-5-ylidene]-1-pyridinyl]pentanamide (PubChem CID 135803960) has the molecular formula C58H67N12O+3 and a molecular weight of 948.26 g/mol. Its IUPAC name is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-23H-porphyrin-5-ylidene]-1-pyridinyl]pentanamide.

Molecular Properties

• Compound Name: N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-23H-porphyrin-5-ylidene]-1-pyridinyl]pentanamide
• PubChem CID: 135803960
• Molecular Formula: C58H67N12O+3
• Molecular Weight: 948.26 g/mol
• Exact Mass: 947.55
• IUPAC Name: N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-23H-porphyrin-5-ylidene]-1-pyridinyl]pentanamide
• SMILES: C[n+]1ccc(/C2=C3\C=CC(=N3)C(=C3C=CN(CCCCC(=O)NCCCNCCCCNCCCN)C=C3)C3=N/C(=C(/c4cc[n+](C)cc4)c4ccc([nH]4)/C(c4cc[n+](C)cc4)=C4/C=CC2=N4)C=C3)cc1
• InChI: InChI=1S/C58H66N12O/c1-67-34-19-42(20-35-67)55-46-11-13-48(63-46)56(43-21-36-68(2)37-22-43)50-15-17-52(65-50)58(53-18-16-51(66-53)57(49-14-12-47(55)64-49)44-23-38-69(3)39-24-44)45-25-40-70(41-26-45)33-7-4-10-54(71)62-32-9-31-61-29-6-5-28-60-30-8-27-59/h11-26,34-41,60-61H,4-10,27-33,59H2,1-3H3,(H-,62,63,64,65,66,71)/q+2/p+1/b55-46-,55-47-,56-48-,56-50-,57-49-,57-51-,58-52-,58-53-
• InChIKey: IFVMLBVFCMGTRY-HQPWRKQGSA-O
• XLogP: 6.09
• TPSA: 146.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.26
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-23H-porphyrin-5-ylidene]-1-pyridinyl]pentanamide?

The IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-23H-porphyrin-5-ylidene]-1-pyridinyl]pentanamide (CID 135803960) is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-23H-porphyrin-5-ylidene]-1-pyridinyl]pentanamide.

What is the SMILES notation for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-23H-porphyrin-5-ylidene]-1-pyridinyl]pentanamide?

The canonical SMILES for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-23H-porphyrin-5-ylidene]-1-pyridinyl]pentanamide is C[n+]1ccc(/C2=C3\C=CC(=N3)C(=C3C=CN(CCCCC(=O)NCCCNCCCCNCCCN)C=C3)C3=N/C(=C(/c4cc[n+](C)cc4)c4ccc([nH]4)/C(c4cc[n+](C)cc4)=C4/C=CC2=N4)C=C3)cc1.

What is the InChIKey of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-23H-porphyrin-5-ylidene]-1-pyridinyl]pentanamide?

The InChIKey is IFVMLBVFCMGTRY-HQPWRKQGSA-O. The full InChI is InChI=1S/C58H66N12O/c1-67-34-19-42(20-35-67)55-46-11-13-48(63-46)56(43-21-36-68(2)37-22-43)50-15-17-52(65-50)58(53-18-16-51(66-53)57(49-14-12-47(55)64-49)44-23-38-69(3)39-24-44)45-25-40-70(41-26-45)33-7-4-10-54(71)62-32-9-31-61-29-6-5-28-60-30-8-27-59/h11-26,34-41,60-61H,4-10,27-33,59H2,1-3H3,(H-,62,63,64,65,66,71)/q+2/p+1/b55-46-,55-47-,56-48-,56-50-,57-49-,57-51-,58-52-,58-53-.

What are the key properties of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-23H-porphyrin-5-ylidene]-1-pyridinyl]pentanamide?

N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-23H-porphyrin-5-ylidene]-1-pyridinyl]pentanamide has a molecular weight of 948.26 g/mol, XLogP of 6.09, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-23H-porphyrin-5-ylidene]-1-pyridinyl]pentanamide is sourced from PubChem (CID 135803960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).