N,N-diethylethanamine;4-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate;3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;(Z)-4-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid;3-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]propan-1-ol;furan-2,5-dione;pentachloride

C122H173Cl5N6O21 — CID 159766601

About N,N-diethylethanamine;4-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate;3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;(Z)-4-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid;3-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]propan-1-ol;furan-2,5-dione;pentachloride

N,N-diethylethanamine;4-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate;3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;(Z)-4-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid;3-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]propan-1-ol;furan-2,5-dione;pentachloride (PubChem CID 159766601) has the molecular formula C122H173Cl5N6O21 and a molecular weight of 2237.01 g/mol. Its IUPAC name is N,N-diethylethanamine;4-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate;3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;(Z)-4-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid;3-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]propan-1-ol;furan-2,5-dione;pentachloride.

Molecular Properties

• Compound Name: N,N-diethylethanamine;4-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate;3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;(Z)-4-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid;3-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]propan-1-ol;furan-2,5-dione;pentachloride
• PubChem CID: 159766601
• Molecular Formula: C122H173Cl5N6O21
• Molecular Weight: 2237.01 g/mol
• Exact Mass: 2233.11
• IUPAC Name: N,N-diethylethanamine;4-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate;3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;(Z)-4-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid;3-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]propan-1-ol;furan-2,5-dione;pentachloride
• SMILES: CCN(CC)CC.COc1ccc(C[C@@H]2c3cc(C)c(C)cc3CC[N@@+]2(C)CCCO)cc1OC.COc1ccc(C[C@@H]2c3cc(C)c(C)cc3CC[N@@+]2(C)CCCOC(=O)/C=C\C(=O)O)cc1OC.COc1ccc(C[C@@H]2c3cc(C)c(C)cc3CC[N@@+]2(C)CCCOC(=O)/C=C\C(=O)OCCC[N+]2(Cc3ccc(OC)c(OC)c3)CCCC2)cc1OC.Cc1ccc(C[N+]2(CCCO)CCCC2)cc1C.O=C1C=CC(=O)O1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C44H60N2O8.C28H35NO6.C24H34NO3.C16H26NO.C6H15N.C4H2O3.5ClH/c1-32-26-36-18-23-45(3,38(37(36)27-33(32)2)28-34-12-14-39(49-4)41(29-34)51-6)19-10-24-53-43(47)16-17-44(48)54-25-11-22-46(20-8-9-21-46)31-35-13-15-40(50-5)42(30-35)52-7;1-19-15-22-11-13-29(3,12-6-14-35-28(32)10-9-27(30)31)24(23(22)16-20(19)2)17-21-7-8-25(33-4)26(18-21)34-5;1-17-13-20-9-11-25(3,10-6-12-26)22(21(20)14-18(17)2)15-19-7-8-23(27-4)24(16-19)28-5;1-14-6-7-16(12-15(14)2)13-17(10-5-11-18)8-3-4-9-17;1-4-7(5-2)6-3;5-3-1-2-4(6)7-3;;;;;/h12-17,26-27,29-30,38H,8-11,18-25,28,31H2,1-7H3;7-10,15-16,18,24H,6,11-14,17H2,1-5H3;7-8,13-14,16,22,26H,6,9-12,15H2,1-5H3;6-7,12,18H,3-5,8-11,13H2,1-2H3;4-6H2,1-3H3;1-2H;5*1H/q+2;;2*+1;;;;;;;/p-4/b17-16-;10-9-;;;;;;;;;/t38-,45-;24-,29-;22-,25-;;;;;;;;/m111......../s1
• InChIKey: RKPZSUGKLHDCPE-YPKXTBAISA-J
• XLogP: 3.82
• TPSA: 277.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 43
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2237.01
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;4-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate;3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;(Z)-4-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid;3-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]propan-1-ol;furan-2,5-dione;pentachloride?

The IUPAC name of N,N-diethylethanamine;4-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate;3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;(Z)-4-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid;3-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]propan-1-ol;furan-2,5-dione;pentachloride (CID 159766601) is N,N-diethylethanamine;4-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate;3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;(Z)-4-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid;3-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]propan-1-ol;furan-2,5-dione;pentachloride.

What is the SMILES notation for N,N-diethylethanamine;4-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate;3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;(Z)-4-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid;3-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]propan-1-ol;furan-2,5-dione;pentachloride?

The canonical SMILES for N,N-diethylethanamine;4-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate;3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;(Z)-4-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid;3-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]propan-1-ol;furan-2,5-dione;pentachloride is CCN(CC)CC.COc1ccc(C[C@@H]2c3cc(C)c(C)cc3CC[N@@+]2(C)CCCO)cc1OC.COc1ccc(C[C@@H]2c3cc(C)c(C)cc3CC[N@@+]2(C)CCCOC(=O)/C=C\C(=O)O)cc1OC.COc1ccc(C[C@@H]2c3cc(C)c(C)cc3CC[N@@+]2(C)CCCOC(=O)/C=C\C(=O)OCCC[N+]2(Cc3ccc(OC)c(OC)c3)CCCC2)cc1OC.Cc1ccc(C[N+]2(CCCO)CCCC2)cc1C.O=C1C=CC(=O)O1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].

What is the InChIKey of N,N-diethylethanamine;4-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate;3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;(Z)-4-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid;3-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]propan-1-ol;furan-2,5-dione;pentachloride?

The InChIKey is RKPZSUGKLHDCPE-YPKXTBAISA-J. The full InChI is InChI=1S/C44H60N2O8.C28H35NO6.C24H34NO3.C16H26NO.C6H15N.C4H2O3.5ClH/c1-32-26-36-18-23-45(3,38(37(36)27-33(32)2)28-34-12-14-39(49-4)41(29-34)51-6)19-10-24-53-43(47)16-17-44(48)54-25-11-22-46(20-8-9-21-46)31-35-13-15-40(50-5)42(30-35)52-7;1-19-15-22-11-13-29(3,12-6-14-35-28(32)10-9-27(30)31)24(23(22)16-20(19)2)17-21-7-8-25(33-4)26(18-21)34-5;1-17-13-20-9-11-25(3,10-6-12-26)22(21(20)14-18(17)2)15-19-7-8-23(27-4)24(16-19)28-5;1-14-6-7-16(12-15(14)2)13-17(10-5-11-18)8-3-4-9-17;1-4-7(5-2)6-3;5-3-1-2-4(6)7-3;;;;;/h12-17,26-27,29-30,38H,8-11,18-25,28,31H2,1-7H3;7-10,15-16,18,24H,6,11-14,17H2,1-5H3;7-8,13-14,16,22,26H,6,9-12,15H2,1-5H3;6-7,12,18H,3-5,8-11,13H2,1-2H3;4-6H2,1-3H3;1-2H;5*1H/q+2;;2*+1;;;;;;;/p-4/b17-16-;10-9-;;;;;;;;;/t38-,45-;24-,29-;22-,25-;;;;;;;;/m111......../s1.

What are the key properties of N,N-diethylethanamine;4-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate;3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;(Z)-4-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid;3-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]propan-1-ol;furan-2,5-dione;pentachloride?

N,N-diethylethanamine;4-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate;3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;(Z)-4-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid;3-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]propan-1-ol;furan-2,5-dione;pentachloride has a molecular weight of 2237.01 g/mol, XLogP of 3.82, 43 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethylethanamine;4-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate;3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;(Z)-4-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobut-2-enoic acid;3-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-1-ium-1-yl]propan-1-ol;furan-2,5-dione;pentachloride is sourced from PubChem (CID 159766601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).