2-[[2-[4-[2-[2-[[2-(aminomethyl)-7-[[4-[2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]ethynyl]-6-[hydroxy(phenyl)phosphoryl]-2-pyridinyl]methyl]-4-[[6-[hydroxy(phenyl)phosphoryl]-4-[2-[4-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetyl]amino]ethyl-trimethylazanium

C87H102N13O12P3+2 — CID 155040777

About 2-[[2-[4-[2-[2-[[2-(aminomethyl)-7-[[4-[2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]ethynyl]-6-[hydroxy(phenyl)phosphoryl]-2-pyridinyl]methyl]-4-[[6-[hydroxy(phenyl)phosphoryl]-4-[2-[4-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetyl]amino]ethyl-trimethylazanium

2-[[2-[4-[2-[2-[[2-(aminomethyl)-7-[[4-[2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]ethynyl]-6-[hydroxy(phenyl)phosphoryl]-2-pyridinyl]methyl]-4-[[6-[hydroxy(phenyl)phosphoryl]-4-[2-[4-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetyl]amino]ethyl-trimethylazanium (PubChem CID 155040777) has the molecular formula C87H102N13O12P3+2 and a molecular weight of 1614.77 g/mol. Its IUPAC name is 2-[[2-[4-[2-[2-[[2-(aminomethyl)-7-[[4-[2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]ethynyl]-6-[hydroxy(phenyl)phosphoryl]-2-pyridinyl]methyl]-4-[[6-[hydroxy(phenyl)phosphoryl]-4-[2-[4-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetyl]amino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[4-[2-[2-[[2-(aminomethyl)-7-[[4-[2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]ethynyl]-6-[hydroxy(phenyl)phosphoryl]-2-pyridinyl]methyl]-4-[[6-[hydroxy(phenyl)phosphoryl]-4-[2-[4-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetyl]amino]ethyl-trimethylazanium
• PubChem CID: 155040777
• Molecular Formula: C87H102N13O12P3+2
• Molecular Weight: 1614.77 g/mol
• Exact Mass: 1613.70
• IUPAC Name: 2-[[2-[4-[2-[2-[[2-(aminomethyl)-7-[[4-[2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]ethynyl]-6-[hydroxy(phenyl)phosphoryl]-2-pyridinyl]methyl]-4-[[6-[hydroxy(phenyl)phosphoryl]-4-[2-[4-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetyl]amino]ethyl-trimethylazanium
• SMILES: CN(C)CCNC(=O)COc1ccc(C#Cc2cc(CN3CCN(Cc4cc(C#Cc5ccc(OCC(=O)NCC[N+](C)(C)C)cc5)cc(P(=O)(O)c5ccccc5)n4)CC(CN)N(Cc4cc(C#Cc5ccc(OCC(=O)NCC[N+](C)(C)C)cc5)cc(P(=O)(O)c5ccccc5)n4)CC3)nc(P(=O)(O)c3ccccc3)c2)cc1
• InChI: InChI=1S/C87H100N13O12P3/c1-95(2)45-42-89-82(101)63-110-76-36-30-66(31-37-76)24-27-69-52-72(92-85(55-69)113(104,105)79-18-12-9-13-19-79)59-96-46-47-97(60-73-53-70(56-86(93-73)114(106,107)80-20-14-10-15-21-80)28-25-67-32-38-77(39-33-67)111-64-83(102)90-43-50-99(3,4)5)62-75(58-88)98(49-48-96)61-74-54-71(57-87(94-74)115(108,109)81-22-16-11-17-23-81)29-26-68-34-40-78(41-35-68)112-65-84(103)91-44-51-100(6,7)8/h9-23,30-41,52-57,75H,42-51,58-65,88H2,1-8H3,(H4-2,89,90,91,101,102,103,104,105,106,107,108,109)/p+2
• InChIKey: BXDBLLIQEOISIU-UHFFFAOYSA-P
• XLogP: 4.34
• TPSA: 304.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1614.77
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-[2-[[2-(aminomethyl)-7-[[4-[2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]ethynyl]-6-[hydroxy(phenyl)phosphoryl]-2-pyridinyl]methyl]-4-[[6-[hydroxy(phenyl)phosphoryl]-4-[2-[4-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetyl]amino]ethyl-trimethylazanium?

The IUPAC name of 2-[[2-[4-[2-[2-[[2-(aminomethyl)-7-[[4-[2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]ethynyl]-6-[hydroxy(phenyl)phosphoryl]-2-pyridinyl]methyl]-4-[[6-[hydroxy(phenyl)phosphoryl]-4-[2-[4-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetyl]amino]ethyl-trimethylazanium (CID 155040777) is 2-[[2-[4-[2-[2-[[2-(aminomethyl)-7-[[4-[2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]ethynyl]-6-[hydroxy(phenyl)phosphoryl]-2-pyridinyl]methyl]-4-[[6-[hydroxy(phenyl)phosphoryl]-4-[2-[4-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetyl]amino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[4-[2-[2-[[2-(aminomethyl)-7-[[4-[2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]ethynyl]-6-[hydroxy(phenyl)phosphoryl]-2-pyridinyl]methyl]-4-[[6-[hydroxy(phenyl)phosphoryl]-4-[2-[4-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetyl]amino]ethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[4-[2-[2-[[2-(aminomethyl)-7-[[4-[2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]ethynyl]-6-[hydroxy(phenyl)phosphoryl]-2-pyridinyl]methyl]-4-[[6-[hydroxy(phenyl)phosphoryl]-4-[2-[4-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetyl]amino]ethyl-trimethylazanium is CN(C)CCNC(=O)COc1ccc(C#Cc2cc(CN3CCN(Cc4cc(C#Cc5ccc(OCC(=O)NCC[N+](C)(C)C)cc5)cc(P(=O)(O)c5ccccc5)n4)CC(CN)N(Cc4cc(C#Cc5ccc(OCC(=O)NCC[N+](C)(C)C)cc5)cc(P(=O)(O)c5ccccc5)n4)CC3)nc(P(=O)(O)c3ccccc3)c2)cc1.

What is the InChIKey of 2-[[2-[4-[2-[2-[[2-(aminomethyl)-7-[[4-[2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]ethynyl]-6-[hydroxy(phenyl)phosphoryl]-2-pyridinyl]methyl]-4-[[6-[hydroxy(phenyl)phosphoryl]-4-[2-[4-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetyl]amino]ethyl-trimethylazanium?

The InChIKey is BXDBLLIQEOISIU-UHFFFAOYSA-P. The full InChI is InChI=1S/C87H100N13O12P3/c1-95(2)45-42-89-82(101)63-110-76-36-30-66(31-37-76)24-27-69-52-72(92-85(55-69)113(104,105)79-18-12-9-13-19-79)59-96-46-47-97(60-73-53-70(56-86(93-73)114(106,107)80-20-14-10-15-21-80)28-25-67-32-38-77(39-33-67)111-64-83(102)90-43-50-99(3,4)5)62-75(58-88)98(49-48-96)61-74-54-71(57-87(94-74)115(108,109)81-22-16-11-17-23-81)29-26-68-34-40-78(41-35-68)112-65-84(103)91-44-51-100(6,7)8/h9-23,30-41,52-57,75H,42-51,58-65,88H2,1-8H3,(H4-2,89,90,91,101,102,103,104,105,106,107,108,109)/p+2.

What are the key properties of 2-[[2-[4-[2-[2-[[2-(aminomethyl)-7-[[4-[2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]ethynyl]-6-[hydroxy(phenyl)phosphoryl]-2-pyridinyl]methyl]-4-[[6-[hydroxy(phenyl)phosphoryl]-4-[2-[4-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetyl]amino]ethyl-trimethylazanium?

2-[[2-[4-[2-[2-[[2-(aminomethyl)-7-[[4-[2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]ethynyl]-6-[hydroxy(phenyl)phosphoryl]-2-pyridinyl]methyl]-4-[[6-[hydroxy(phenyl)phosphoryl]-4-[2-[4-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetyl]amino]ethyl-trimethylazanium has a molecular weight of 1614.77 g/mol, XLogP of 4.34, 31 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[2-[2-[[2-(aminomethyl)-7-[[4-[2-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethoxy]phenyl]ethynyl]-6-[hydroxy(phenyl)phosphoryl]-2-pyridinyl]methyl]-4-[[6-[hydroxy(phenyl)phosphoryl]-4-[2-[4-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethoxy]phenyl]ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-[hydroxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]acetyl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 155040777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).