(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;ethane;5-propanoyloxypentyl 3-[(2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate

C54H77N2O12+ — CID 143854234

About (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;ethane;5-propanoyloxypentyl 3-[(2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate

(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;ethane;5-propanoyloxypentyl 3-[(2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate (PubChem CID 143854234) has the molecular formula C54H77N2O12+ and a molecular weight of 946.21 g/mol. Its IUPAC name is (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;ethane;5-propanoyloxypentyl 3-[(2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate.

Molecular Properties

• Compound Name: (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;ethane;5-propanoyloxypentyl 3-[(2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
• PubChem CID: 143854234
• Molecular Formula: C54H77N2O12+
• Molecular Weight: 946.21 g/mol
• Exact Mass: 945.55
• IUPAC Name: (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;ethane;5-propanoyloxypentyl 3-[(2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
• SMILES: CC.CCC(=O)OCCCCCOC(=O)CC[N@@+]1(C)CCc2cc(OC)c(OC)cc2C1Cc1ccc(OC)c(OC)c1.COc1ccc(C[C@H]2NCCc3cc(OC)c(OC)cc32)cc1OC
• InChI: InChI=1S/C32H46NO8.C20H25NO4.C2H6/c1-7-31(34)40-17-9-8-10-18-41-32(35)14-16-33(2)15-13-24-21-29(38-5)30(39-6)22-25(24)26(33)19-23-11-12-27(36-3)28(20-23)37-4;1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-2/h11-12,20-22,26H,7-10,13-19H2,1-6H3;5-6,10-12,16,21H,7-9H2,1-4H3;1-2H3/q+1;;/t26?,33-;16-;/m11./s1
• InChIKey: PENIZKVQRAMELI-CJQVETBXSA-N
• XLogP: 9.24
• TPSA: 138.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.21
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;ethane;5-propanoyloxypentyl 3-[(2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate?

The IUPAC name of (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;ethane;5-propanoyloxypentyl 3-[(2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate (CID 143854234) is (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;ethane;5-propanoyloxypentyl 3-[(2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate.

What is the SMILES notation for (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;ethane;5-propanoyloxypentyl 3-[(2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate?

The canonical SMILES for (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;ethane;5-propanoyloxypentyl 3-[(2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate is CC.CCC(=O)OCCCCCOC(=O)CC[N@@+]1(C)CCc2cc(OC)c(OC)cc2C1Cc1ccc(OC)c(OC)c1.COc1ccc(C[C@H]2NCCc3cc(OC)c(OC)cc32)cc1OC.

What is the InChIKey of (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;ethane;5-propanoyloxypentyl 3-[(2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate?

The InChIKey is PENIZKVQRAMELI-CJQVETBXSA-N. The full InChI is InChI=1S/C32H46NO8.C20H25NO4.C2H6/c1-7-31(34)40-17-9-8-10-18-41-32(35)14-16-33(2)15-13-24-21-29(38-5)30(39-6)22-25(24)26(33)19-23-11-12-27(36-3)28(20-23)37-4;1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-2/h11-12,20-22,26H,7-10,13-19H2,1-6H3;5-6,10-12,16,21H,7-9H2,1-4H3;1-2H3/q+1;;/t26?,33-;16-;/m11./s1.

What are the key properties of (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;ethane;5-propanoyloxypentyl 3-[(2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate?

(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;ethane;5-propanoyloxypentyl 3-[(2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate has a molecular weight of 946.21 g/mol, XLogP of 9.24, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;ethane;5-propanoyloxypentyl 3-[(2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate is sourced from PubChem (CID 143854234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).