2-[2-[2-[48-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-14,48-dimethyl-14,48-diazoniatritriacontacyclo[17.9.9.85,16.67,25.330,37.22,27.23,29.29,20.222,24.110,17.132,35.06,11.012,16.021,36.023,34.026,33.028,31.14,45.18,50.012,64.018,58.038,59.039,41.040,60.042,61.043,63.044,46.046,50.051,66.052,65.053,55.054,56.057,62]hexahexaconta-1(29),2,4,8(65),9(55),10,17(56),18,21(36),22,24,26(33),27,30,32(41),34,37,39,42,44,51(66),52,58,60,63-pentacosaen-14-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride

C78H50Cl4N4O4 — CID 53324393

About 2-[2-[2-[48-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-14,48-dimethyl-14,48-diazoniatritriacontacyclo[17.9.9.85,16.67,25.330,37.22,27.23,29.29,20.222,24.110,17.132,35.06,11.012,16.021,36.023,34.026,33.028,31.14,45.18,50.012,64.018,58.038,59.039,41.040,60.042,61.043,63.044,46.046,50.051,66.052,65.053,55.054,56.057,62]hexahexaconta-1(29),2,4,8(65),9(55),10,17(56),18,21(36),22,24,26(33),27,30,32(41),34,37,39,42,44,51(66),52,58,60,63-pentacosaen-14-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride

2-[2-[2-[48-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-14,48-dimethyl-14,48-diazoniatritriacontacyclo[17.9.9.85,16.67,25.330,37.22,27.23,29.29,20.222,24.110,17.132,35.06,11.012,16.021,36.023,34.026,33.028,31.14,45.18,50.012,64.018,58.038,59.039,41.040,60.042,61.043,63.044,46.046,50.051,66.052,65.053,55.054,56.057,62]hexahexaconta-1(29),2,4,8(65),9(55),10,17(56),18,21(36),22,24,26(33),27,30,32(41),34,37,39,42,44,51(66),52,58,60,63-pentacosaen-14-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride (PubChem CID 53324393) has the molecular formula C78H50Cl4N4O4 and a molecular weight of 1249.09 g/mol. Its IUPAC name is 2-[2-[2-[48-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-14,48-dimethyl-14,48-diazoniatritriacontacyclo[17.9.9.85,16.67,25.330,37.22,27.23,29.29,20.222,24.110,17.132,35.06,11.012,16.021,36.023,34.026,33.028,31.14,45.18,50.012,64.018,58.038,59.039,41.040,60.042,61.043,63.044,46.046,50.051,66.052,65.053,55.054,56.057,62]hexahexaconta-1(29),2,4,8(65),9(55),10,17(56),18,21(36),22,24,26(33),27,30,32(41),34,37,39,42,44,51(66),52,58,60,63-pentacosaen-14-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride.

Molecular Properties

• Compound Name: 2-[2-[2-[48-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-14,48-dimethyl-14,48-diazoniatritriacontacyclo[17.9.9.85,16.67,25.330,37.22,27.23,29.29,20.222,24.110,17.132,35.06,11.012,16.021,36.023,34.026,33.028,31.14,45.18,50.012,64.018,58.038,59.039,41.040,60.042,61.043,63.044,46.046,50.051,66.052,65.053,55.054,56.057,62]hexahexaconta-1(29),2,4,8(65),9(55),10,17(56),18,21(36),22,24,26(33),27,30,32(41),34,37,39,42,44,51(66),52,58,60,63-pentacosaen-14-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride
• PubChem CID: 53324393
• Molecular Formula: C78H50Cl4N4O4
• Molecular Weight: 1249.09 g/mol
• Exact Mass: 1246.26
• IUPAC Name: 2-[2-[2-[48-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-14,48-dimethyl-14,48-diazoniatritriacontacyclo[17.9.9.85,16.67,25.330,37.22,27.23,29.29,20.222,24.110,17.132,35.06,11.012,16.021,36.023,34.026,33.028,31.14,45.18,50.012,64.018,58.038,59.039,41.040,60.042,61.043,63.044,46.046,50.051,66.052,65.053,55.054,56.057,62]hexahexaconta-1(29),2,4,8(65),9(55),10,17(56),18,21(36),22,24,26(33),27,30,32(41),34,37,39,42,44,51(66),52,58,60,63-pentacosaen-14-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride
• SMILES: C[N+]1(CCOCCOCCN)CC23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c(c2c%22c2c%22c%25c%26c(c5c(c6%10)c5c%11c6c%13c(c%14%18)c%10c%19c(c%212)c%25c%10c6c%265)C%223C1)C4C7C1=C%24C(=C%16C2(C[N+](C)(CCOCCOCCN)CC182)C%15C9%12)C%23C%17%20.Cl.Cl.[Cl-].[Cl-]
• InChI: InChI=1S/C78H48N4O4.4ClH/c1-81(5-9-85-13-11-83-7-3-79)15-75-67-51-39-27-19-20-24-21-25-33-41(29(21)27)53(51)69(75)59-47(33)38-46-36(25)44-32(24)40-28(20)30-22-23(19)31(39)43-35-26(22)34-42(30)54-52(40)68-56(44)58(46)72-64-49(38)61(59)73-65-63-50-37(45(35)57(55(43)67)71(63)77(73,75)17-81)48(34)60-62(50)74(66(64)65)78(72)18-82(2,16-76(68,78)70(54)60)6-10-86-14-12-84-8-4-80;;;;/h33,47,55,65-67H,3-18,79-80H2,1-2H3;4*1H/q+2;;;;/p-2
• InChIKey: ARCFNGGQIBPAFH-UHFFFAOYSA-L
• XLogP: 5.94
• 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	5.94
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-[48-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-14,48-dimethyl-14,48-diazoniatritriacontacyclo[17.9.9.85,16.67,25.330,37.22,27.23,29.29,20.222,24.110,17.132,35.06,11.012,16.021,36.023,34.026,33.028,31.14,45.18,50.012,64.018,58.038,59.039,41.040,60.042,61.043,63.044,46.046,50.051,66.052,65.053,55.054,56.057,62]hexahexaconta-1(29),2,4,8(65),9(55),10,17(56),18,21(36),22,24,26(33),27,30,32(41),34,37,39,42,44,51(66),52,58,60,63-pentacosaen-14-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride?

The IUPAC name of 2-[2-[2-[48-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-14,48-dimethyl-14,48-diazoniatritriacontacyclo[17.9.9.85,16.67,25.330,37.22,27.23,29.29,20.222,24.110,17.132,35.06,11.012,16.021,36.023,34.026,33.028,31.14,45.18,50.012,64.018,58.038,59.039,41.040,60.042,61.043,63.044,46.046,50.051,66.052,65.053,55.054,56.057,62]hexahexaconta-1(29),2,4,8(65),9(55),10,17(56),18,21(36),22,24,26(33),27,30,32(41),34,37,39,42,44,51(66),52,58,60,63-pentacosaen-14-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride (CID 53324393) is 2-[2-[2-[48-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-14,48-dimethyl-14,48-diazoniatritriacontacyclo[17.9.9.85,16.67,25.330,37.22,27.23,29.29,20.222,24.110,17.132,35.06,11.012,16.021,36.023,34.026,33.028,31.14,45.18,50.012,64.018,58.038,59.039,41.040,60.042,61.043,63.044,46.046,50.051,66.052,65.053,55.054,56.057,62]hexahexaconta-1(29),2,4,8(65),9(55),10,17(56),18,21(36),22,24,26(33),27,30,32(41),34,37,39,42,44,51(66),52,58,60,63-pentacosaen-14-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride.

What is the SMILES notation for 2-[2-[2-[48-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-14,48-dimethyl-14,48-diazoniatritriacontacyclo[17.9.9.85,16.67,25.330,37.22,27.23,29.29,20.222,24.110,17.132,35.06,11.012,16.021,36.023,34.026,33.028,31.14,45.18,50.012,64.018,58.038,59.039,41.040,60.042,61.043,63.044,46.046,50.051,66.052,65.053,55.054,56.057,62]hexahexaconta-1(29),2,4,8(65),9(55),10,17(56),18,21(36),22,24,26(33),27,30,32(41),34,37,39,42,44,51(66),52,58,60,63-pentacosaen-14-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride?

The canonical SMILES for 2-[2-[2-[48-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-14,48-dimethyl-14,48-diazoniatritriacontacyclo[17.9.9.85,16.67,25.330,37.22,27.23,29.29,20.222,24.110,17.132,35.06,11.012,16.021,36.023,34.026,33.028,31.14,45.18,50.012,64.018,58.038,59.039,41.040,60.042,61.043,63.044,46.046,50.051,66.052,65.053,55.054,56.057,62]hexahexaconta-1(29),2,4,8(65),9(55),10,17(56),18,21(36),22,24,26(33),27,30,32(41),34,37,39,42,44,51(66),52,58,60,63-pentacosaen-14-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride is C[N+]1(CCOCCOCCN)CC23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c(c2c%22c2c%22c%25c%26c(c5c(c6%10)c5c%11c6c%13c(c%14%18)c%10c%19c(c%212)c%25c%10c6c%265)C%223C1)C4C7C1=C%24C(=C%16C2(C[N+](C)(CCOCCOCCN)CC182)C%15C9%12)C%23C%17%20.Cl.Cl.[Cl-].[Cl-].

What is the InChIKey of 2-[2-[2-[48-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-14,48-dimethyl-14,48-diazoniatritriacontacyclo[17.9.9.85,16.67,25.330,37.22,27.23,29.29,20.222,24.110,17.132,35.06,11.012,16.021,36.023,34.026,33.028,31.14,45.18,50.012,64.018,58.038,59.039,41.040,60.042,61.043,63.044,46.046,50.051,66.052,65.053,55.054,56.057,62]hexahexaconta-1(29),2,4,8(65),9(55),10,17(56),18,21(36),22,24,26(33),27,30,32(41),34,37,39,42,44,51(66),52,58,60,63-pentacosaen-14-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride?

The InChIKey is ARCFNGGQIBPAFH-UHFFFAOYSA-L. The full InChI is InChI=1S/C78H48N4O4.4ClH/c1-81(5-9-85-13-11-83-7-3-79)15-75-67-51-39-27-19-20-24-21-25-33-41(29(21)27)53(51)69(75)59-47(33)38-46-36(25)44-32(24)40-28(20)30-22-23(19)31(39)43-35-26(22)34-42(30)54-52(40)68-56(44)58(46)72-64-49(38)61(59)73-65-63-50-37(45(35)57(55(43)67)71(63)77(73,75)17-81)48(34)60-62(50)74(66(64)65)78(72)18-82(2,16-76(68,78)70(54)60)6-10-86-14-12-84-8-4-80;;;;/h33,47,55,65-67H,3-18,79-80H2,1-2H3;4*1H/q+2;;;;/p-2.

What are the key properties of 2-[2-[2-[48-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-14,48-dimethyl-14,48-diazoniatritriacontacyclo[17.9.9.85,16.67,25.330,37.22,27.23,29.29,20.222,24.110,17.132,35.06,11.012,16.021,36.023,34.026,33.028,31.14,45.18,50.012,64.018,58.038,59.039,41.040,60.042,61.043,63.044,46.046,50.051,66.052,65.053,55.054,56.057,62]hexahexaconta-1(29),2,4,8(65),9(55),10,17(56),18,21(36),22,24,26(33),27,30,32(41),34,37,39,42,44,51(66),52,58,60,63-pentacosaen-14-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride?

2-[2-[2-[48-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-14,48-dimethyl-14,48-diazoniatritriacontacyclo[17.9.9.85,16.67,25.330,37.22,27.23,29.29,20.222,24.110,17.132,35.06,11.012,16.021,36.023,34.026,33.028,31.14,45.18,50.012,64.018,58.038,59.039,41.040,60.042,61.043,63.044,46.046,50.051,66.052,65.053,55.054,56.057,62]hexahexaconta-1(29),2,4,8(65),9(55),10,17(56),18,21(36),22,24,26(33),27,30,32(41),34,37,39,42,44,51(66),52,58,60,63-pentacosaen-14-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride has a molecular weight of 1249.09 g/mol, XLogP of 5.94, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[48-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-14,48-dimethyl-14,48-diazoniatritriacontacyclo[17.9.9.85,16.67,25.330,37.22,27.23,29.29,20.222,24.110,17.132,35.06,11.012,16.021,36.023,34.026,33.028,31.14,45.18,50.012,64.018,58.038,59.039,41.040,60.042,61.043,63.044,46.046,50.051,66.052,65.053,55.054,56.057,62]hexahexaconta-1(29),2,4,8(65),9(55),10,17(56),18,21(36),22,24,26(33),27,30,32(41),34,37,39,42,44,51(66),52,58,60,63-pentacosaen-14-yl]ethoxy]ethoxy]ethanamine;dichloride;dihydrochloride is sourced from PubChem (CID 53324393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).