N'-[3-[2-[2-[3-[[5-[3-[2-[2-[3-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]-methylamino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-[6-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide

C87H138N12O15+2 — CID 59623624

About N'-[3-[2-[2-[3-[[5-[3-[2-[2-[3-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]-methylamino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-[6-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide

N'-[3-[2-[2-[3-[[5-[3-[2-[2-[3-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]-methylamino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-[6-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide (PubChem CID 59623624) has the molecular formula C87H138N12O15+2 and a molecular weight of 1592.13 g/mol. Its IUPAC name is N'-[3-[2-[2-[3-[[5-[3-[2-[2-[3-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]-methylamino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-[6-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide.

Molecular Properties

• Compound Name: N'-[3-[2-[2-[3-[[5-[3-[2-[2-[3-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]-methylamino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-[6-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide
• PubChem CID: 59623624
• Molecular Formula: C87H138N12O15+2
• Molecular Weight: 1592.13 g/mol
• Exact Mass: 1591.04
• IUPAC Name: N'-[3-[2-[2-[3-[[5-[3-[2-[2-[3-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]-methylamino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-[6-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide
• SMILES: CNCc1ccc2cc3ccc(CNC)cc3[n+](CCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCN(C)C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC[n+]3c4cc(N(C)C)ccc4cc4ccc(N(C)C)cc43)c2c1
• InChI: InChI=1S/C87H136N12O15/c1-88-68-70-28-30-72-64-73-31-29-71(69-89-2)63-79(73)98(78(72)62-70)42-12-8-10-22-82(100)90-36-16-44-106-50-56-112-58-52-108-46-18-38-92-84(102)24-14-25-85(103)93-39-19-47-109-54-60-114-61-55-111-49-21-41-97(7)87(105)27-15-26-86(104)94-40-20-48-110-53-59-113-57-51-107-45-17-37-91-83(101)23-11-9-13-43-99-80-66-76(95(3)4)34-32-74(80)65-75-33-35-77(96(5)6)67-81(75)99/h28-35,62-67,88-89H,8-27,36-61,68-69H2,1-7H3,(H3-2,90,91,92,93,94,100,101,102,103,104)/p+2
• InChIKey: GNTDQRBAQSURRU-UHFFFAOYSA-P
• XLogP: 8.14
• TPSA: 287.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 68
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1592.13
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'-[3-[2-[2-[3-[[5-[3-[2-[2-[3-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]-methylamino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-[6-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?

The IUPAC name of N'-[3-[2-[2-[3-[[5-[3-[2-[2-[3-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]-methylamino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-[6-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide (CID 59623624) is N'-[3-[2-[2-[3-[[5-[3-[2-[2-[3-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]-methylamino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-[6-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide.

What is the SMILES notation for N'-[3-[2-[2-[3-[[5-[3-[2-[2-[3-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]-methylamino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-[6-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?

The canonical SMILES for N'-[3-[2-[2-[3-[[5-[3-[2-[2-[3-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]-methylamino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-[6-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide is CNCc1ccc2cc3ccc(CNC)cc3[n+](CCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCN(C)C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC[n+]3c4cc(N(C)C)ccc4cc4ccc(N(C)C)cc43)c2c1.

What is the InChIKey of N'-[3-[2-[2-[3-[[5-[3-[2-[2-[3-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]-methylamino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-[6-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?

The InChIKey is GNTDQRBAQSURRU-UHFFFAOYSA-P. The full InChI is InChI=1S/C87H136N12O15/c1-88-68-70-28-30-72-64-73-31-29-71(69-89-2)63-79(73)98(78(72)62-70)42-12-8-10-22-82(100)90-36-16-44-106-50-56-112-58-52-108-46-18-38-92-84(102)24-14-25-85(103)93-39-19-47-109-54-60-114-61-55-111-49-21-41-97(7)87(105)27-15-26-86(104)94-40-20-48-110-53-59-113-57-51-107-45-17-37-91-83(101)23-11-9-13-43-99-80-66-76(95(3)4)34-32-74(80)65-75-33-35-77(96(5)6)67-81(75)99/h28-35,62-67,88-89H,8-27,36-61,68-69H2,1-7H3,(H3-2,90,91,92,93,94,100,101,102,103,104)/p+2.

What are the key properties of N'-[3-[2-[2-[3-[[5-[3-[2-[2-[3-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]-methylamino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-[6-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?

N'-[3-[2-[2-[3-[[5-[3-[2-[2-[3-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]-methylamino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-[6-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide has a molecular weight of 1592.13 g/mol, XLogP of 8.14, 68 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[2-[2-[3-[[5-[3-[2-[2-[3-[6-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]-methylamino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[2-[2-[3-[6-[3,6-bis(methylaminomethyl)acridin-10-ium-10-yl]hexanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide is sourced from PubChem (CID 59623624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).