2-[2-[2-[65-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-45,65-dimethyl-45,65-diazoniatritriacontacyclo[19.15.5.57,40.512,34.514,31.43,35.222,36.137,41.04,38.05,10.06,39.08,16.09,13.015,27.018,26.019,24.023,32.025,30.352,57.02,51.011,53.017,47.020,43.028,63.029,60.033,49.042,48.043,47.050,55.052,57.054,59.056,61.058,62]hexahexaconta-3(53),4,8,10,12,14(63),15(27),16,18(26),21,23,25(30),28,31(59),32,34(54),35,37,39,41,48,50,55,58(62),60-pentacosaen-45-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride

C78H50Cl4N4O4 — CID 53319091

About 2-[2-[2-[65-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-45,65-dimethyl-45,65-diazoniatritriacontacyclo[19.15.5.57,40.512,34.514,31.43,35.222,36.137,41.04,38.05,10.06,39.08,16.09,13.015,27.018,26.019,24.023,32.025,30.352,57.02,51.011,53.017,47.020,43.028,63.029,60.033,49.042,48.043,47.050,55.052,57.054,59.056,61.058,62]hexahexaconta-3(53),4,8,10,12,14(63),15(27),16,18(26),21,23,25(30),28,31(59),32,34(54),35,37,39,41,48,50,55,58(62),60-pentacosaen-45-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride

2-[2-[2-[65-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-45,65-dimethyl-45,65-diazoniatritriacontacyclo[19.15.5.57,40.512,34.514,31.43,35.222,36.137,41.04,38.05,10.06,39.08,16.09,13.015,27.018,26.019,24.023,32.025,30.352,57.02,51.011,53.017,47.020,43.028,63.029,60.033,49.042,48.043,47.050,55.052,57.054,59.056,61.058,62]hexahexaconta-3(53),4,8,10,12,14(63),15(27),16,18(26),21,23,25(30),28,31(59),32,34(54),35,37,39,41,48,50,55,58(62),60-pentacosaen-45-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride (PubChem CID 53319091) has the molecular formula C78H50Cl4N4O4 and a molecular weight of 1249.09 g/mol. Its IUPAC name is 2-[2-[2-[65-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-45,65-dimethyl-45,65-diazoniatritriacontacyclo[19.15.5.57,40.512,34.514,31.43,35.222,36.137,41.04,38.05,10.06,39.08,16.09,13.015,27.018,26.019,24.023,32.025,30.352,57.02,51.011,53.017,47.020,43.028,63.029,60.033,49.042,48.043,47.050,55.052,57.054,59.056,61.058,62]hexahexaconta-3(53),4,8,10,12,14(63),15(27),16,18(26),21,23,25(30),28,31(59),32,34(54),35,37,39,41,48,50,55,58(62),60-pentacosaen-45-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride.

Molecular Properties

• Compound Name: 2-[2-[2-[65-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-45,65-dimethyl-45,65-diazoniatritriacontacyclo[19.15.5.57,40.512,34.514,31.43,35.222,36.137,41.04,38.05,10.06,39.08,16.09,13.015,27.018,26.019,24.023,32.025,30.352,57.02,51.011,53.017,47.020,43.028,63.029,60.033,49.042,48.043,47.050,55.052,57.054,59.056,61.058,62]hexahexaconta-3(53),4,8,10,12,14(63),15(27),16,18(26),21,23,25(30),28,31(59),32,34(54),35,37,39,41,48,50,55,58(62),60-pentacosaen-45-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride
• PubChem CID: 53319091
• Molecular Formula: C78H50Cl4N4O4
• Molecular Weight: 1249.09 g/mol
• Exact Mass: 1246.26
• IUPAC Name: 2-[2-[2-[65-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-45,65-dimethyl-45,65-diazoniatritriacontacyclo[19.15.5.57,40.512,34.514,31.43,35.222,36.137,41.04,38.05,10.06,39.08,16.09,13.015,27.018,26.019,24.023,32.025,30.352,57.02,51.011,53.017,47.020,43.028,63.029,60.033,49.042,48.043,47.050,55.052,57.054,59.056,61.058,62]hexahexaconta-3(53),4,8,10,12,14(63),15(27),16,18(26),21,23,25(30),28,31(59),32,34(54),35,37,39,41,48,50,55,58(62),60-pentacosaen-45-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride
• SMILES: C[N+]1(CCOCCOCCN)CC23C4=c5c6c7c8c9c%10c%11c%12c%13c9c9c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c(c-%11c(c2c%24c2c%11c%24c%25c(c5c5c6c(c8%14)c%15c6c%17c(c%25c56)c5c%18c%21c(c%232)c%245)C%113C1)C4C%107)C%12C%22C%201C[N+](C)(CCOCCOCCN)CC%131C9C%19%16.Cl.Cl.[Cl-].[Cl-]
• InChI: InChI=1S/C78H48N4O4.4ClH/c1-81(5-9-85-13-11-83-7-3-79)15-75-67-51-35-23-21-19-20-22-24-26-31-41-29(22)39(27(19)35)55(67)57(41)69-59-43(31)34-38(26)54-52-36(24)28(20)40-30(21)42-32-25(23)37-33-44(32)60-64-48-45(33)61(71(75)53(37)51)65-49(48)50-47(63(59)73(65)77(69,75)17-81)46(34)62-66(50)74(64)78-18-82(2,6-10-86-14-12-84-8-4-80)16-76(78,72(54)62)68(52)56(40)58(42)70(60)78;;;;/h43,56,59,66,68,74H,3-18,79-80H2,1-2H3;4*1H/q+2;;;;/p-2
• InChIKey: QVAXSSYCGSAYOX-UHFFFAOYSA-L
• XLogP: 6.14
• TPSA: 88.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1249.09
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[65-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-45,65-dimethyl-45,65-diazoniatritriacontacyclo[19.15.5.57,40.512,34.514,31.43,35.222,36.137,41.04,38.05,10.06,39.08,16.09,13.015,27.018,26.019,24.023,32.025,30.352,57.02,51.011,53.017,47.020,43.028,63.029,60.033,49.042,48.043,47.050,55.052,57.054,59.056,61.058,62]hexahexaconta-3(53),4,8,10,12,14(63),15(27),16,18(26),21,23,25(30),28,31(59),32,34(54),35,37,39,41,48,50,55,58(62),60-pentacosaen-45-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride?

The IUPAC name of 2-[2-[2-[65-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-45,65-dimethyl-45,65-diazoniatritriacontacyclo[19.15.5.57,40.512,34.514,31.43,35.222,36.137,41.04,38.05,10.06,39.08,16.09,13.015,27.018,26.019,24.023,32.025,30.352,57.02,51.011,53.017,47.020,43.028,63.029,60.033,49.042,48.043,47.050,55.052,57.054,59.056,61.058,62]hexahexaconta-3(53),4,8,10,12,14(63),15(27),16,18(26),21,23,25(30),28,31(59),32,34(54),35,37,39,41,48,50,55,58(62),60-pentacosaen-45-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride (CID 53319091) is 2-[2-[2-[65-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-45,65-dimethyl-45,65-diazoniatritriacontacyclo[19.15.5.57,40.512,34.514,31.43,35.222,36.137,41.04,38.05,10.06,39.08,16.09,13.015,27.018,26.019,24.023,32.025,30.352,57.02,51.011,53.017,47.020,43.028,63.029,60.033,49.042,48.043,47.050,55.052,57.054,59.056,61.058,62]hexahexaconta-3(53),4,8,10,12,14(63),15(27),16,18(26),21,23,25(30),28,31(59),32,34(54),35,37,39,41,48,50,55,58(62),60-pentacosaen-45-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride.

What is the SMILES notation for 2-[2-[2-[65-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-45,65-dimethyl-45,65-diazoniatritriacontacyclo[19.15.5.57,40.512,34.514,31.43,35.222,36.137,41.04,38.05,10.06,39.08,16.09,13.015,27.018,26.019,24.023,32.025,30.352,57.02,51.011,53.017,47.020,43.028,63.029,60.033,49.042,48.043,47.050,55.052,57.054,59.056,61.058,62]hexahexaconta-3(53),4,8,10,12,14(63),15(27),16,18(26),21,23,25(30),28,31(59),32,34(54),35,37,39,41,48,50,55,58(62),60-pentacosaen-45-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride?

The canonical SMILES for 2-[2-[2-[65-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-45,65-dimethyl-45,65-diazoniatritriacontacyclo[19.15.5.57,40.512,34.514,31.43,35.222,36.137,41.04,38.05,10.06,39.08,16.09,13.015,27.018,26.019,24.023,32.025,30.352,57.02,51.011,53.017,47.020,43.028,63.029,60.033,49.042,48.043,47.050,55.052,57.054,59.056,61.058,62]hexahexaconta-3(53),4,8,10,12,14(63),15(27),16,18(26),21,23,25(30),28,31(59),32,34(54),35,37,39,41,48,50,55,58(62),60-pentacosaen-45-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride is C[N+]1(CCOCCOCCN)CC23C4=c5c6c7c8c9c%10c%11c%12c%13c9c9c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c(c-%11c(c2c%24c2c%11c%24c%25c(c5c5c6c(c8%14)c%15c6c%17c(c%25c56)c5c%18c%21c(c%232)c%245)C%113C1)C4C%107)C%12C%22C%201C[N+](C)(CCOCCOCCN)CC%131C9C%19%16.Cl.Cl.[Cl-].[Cl-].

What is the InChIKey of 2-[2-[2-[65-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-45,65-dimethyl-45,65-diazoniatritriacontacyclo[19.15.5.57,40.512,34.514,31.43,35.222,36.137,41.04,38.05,10.06,39.08,16.09,13.015,27.018,26.019,24.023,32.025,30.352,57.02,51.011,53.017,47.020,43.028,63.029,60.033,49.042,48.043,47.050,55.052,57.054,59.056,61.058,62]hexahexaconta-3(53),4,8,10,12,14(63),15(27),16,18(26),21,23,25(30),28,31(59),32,34(54),35,37,39,41,48,50,55,58(62),60-pentacosaen-45-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride?

The InChIKey is QVAXSSYCGSAYOX-UHFFFAOYSA-L. The full InChI is InChI=1S/C78H48N4O4.4ClH/c1-81(5-9-85-13-11-83-7-3-79)15-75-67-51-35-23-21-19-20-22-24-26-31-41-29(22)39(27(19)35)55(67)57(41)69-59-43(31)34-38(26)54-52-36(24)28(20)40-30(21)42-32-25(23)37-33-44(32)60-64-48-45(33)61(71(75)53(37)51)65-49(48)50-47(63(59)73(65)77(69,75)17-81)46(34)62-66(50)74(64)78-18-82(2,6-10-86-14-12-84-8-4-80)16-76(78,72(54)62)68(52)56(40)58(42)70(60)78;;;;/h43,56,59,66,68,74H,3-18,79-80H2,1-2H3;4*1H/q+2;;;;/p-2.

What are the key properties of 2-[2-[2-[65-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-45,65-dimethyl-45,65-diazoniatritriacontacyclo[19.15.5.57,40.512,34.514,31.43,35.222,36.137,41.04,38.05,10.06,39.08,16.09,13.015,27.018,26.019,24.023,32.025,30.352,57.02,51.011,53.017,47.020,43.028,63.029,60.033,49.042,48.043,47.050,55.052,57.054,59.056,61.058,62]hexahexaconta-3(53),4,8,10,12,14(63),15(27),16,18(26),21,23,25(30),28,31(59),32,34(54),35,37,39,41,48,50,55,58(62),60-pentacosaen-45-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride?

2-[2-[2-[65-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-45,65-dimethyl-45,65-diazoniatritriacontacyclo[19.15.5.57,40.512,34.514,31.43,35.222,36.137,41.04,38.05,10.06,39.08,16.09,13.015,27.018,26.019,24.023,32.025,30.352,57.02,51.011,53.017,47.020,43.028,63.029,60.033,49.042,48.043,47.050,55.052,57.054,59.056,61.058,62]hexahexaconta-3(53),4,8,10,12,14(63),15(27),16,18(26),21,23,25(30),28,31(59),32,34(54),35,37,39,41,48,50,55,58(62),60-pentacosaen-45-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride has a molecular weight of 1249.09 g/mol, XLogP of 6.14, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[65-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-45,65-dimethyl-45,65-diazoniatritriacontacyclo[19.15.5.57,40.512,34.514,31.43,35.222,36.137,41.04,38.05,10.06,39.08,16.09,13.015,27.018,26.019,24.023,32.025,30.352,57.02,51.011,53.017,47.020,43.028,63.029,60.033,49.042,48.043,47.050,55.052,57.054,59.056,61.058,62]hexahexaconta-3(53),4,8,10,12,14(63),15(27),16,18(26),21,23,25(30),28,31(59),32,34(54),35,37,39,41,48,50,55,58(62),60-pentacosaen-45-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride is sourced from PubChem (CID 53319091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).