[1-[5-[2-(cyclopropanecarbonyloxy)-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] cyclopropanecarboxylate

C61H80N2O16+2 — CID 10351506

About [1-[5-[2-(cyclopropanecarbonyloxy)-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] cyclopropanecarboxylate

[1-[5-[2-(cyclopropanecarbonyloxy)-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] cyclopropanecarboxylate (PubChem CID 10351506) has the molecular formula C61H80N2O16+2 and a molecular weight of 1097.31 g/mol. Its IUPAC name is [1-[5-[2-(cyclopropanecarbonyloxy)-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] cyclopropanecarboxylate.

Molecular Properties

• Compound Name: [1-[5-[2-(cyclopropanecarbonyloxy)-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] cyclopropanecarboxylate
• PubChem CID: 10351506
• Molecular Formula: C61H80N2O16+2
• Molecular Weight: 1097.31 g/mol
• Exact Mass: 1096.55
• IUPAC Name: [1-[5-[2-(cyclopropanecarbonyloxy)-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] cyclopropanecarboxylate
• SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CC(OC(=O)C2CC2)C(=O)OCCCCCOC(=O)C(C[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)OC(=O)C2CC2)cc1OC
• InChI: InChI=1S/C61H80N2O16/c1-62(24-22-42-32-52(72-7)54(74-9)34-44(42)46(62)28-38-14-20-48(68-3)50(30-38)70-5)36-56(78-58(64)40-16-17-40)60(66)76-26-12-11-13-27-77-61(67)57(79-59(65)41-18-19-41)37-63(2)25-23-43-33-53(73-8)55(75-10)35-45(43)47(63)29-39-15-21-49(69-4)51(31-39)71-6/h14-15,20-21,30-35,40-41,46-47,56-57H,11-13,16-19,22-29,36-37H2,1-10H3/q+2
• InChIKey: BHEVCYMKBACUMZ-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 179.04 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.31
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [1-[5-[2-(cyclopropanecarbonyloxy)-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] cyclopropanecarboxylate?

The IUPAC name of [1-[5-[2-(cyclopropanecarbonyloxy)-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] cyclopropanecarboxylate (CID 10351506) is [1-[5-[2-(cyclopropanecarbonyloxy)-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] cyclopropanecarboxylate.

What is the SMILES notation for [1-[5-[2-(cyclopropanecarbonyloxy)-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] cyclopropanecarboxylate?

The canonical SMILES for [1-[5-[2-(cyclopropanecarbonyloxy)-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] cyclopropanecarboxylate is COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CC(OC(=O)C2CC2)C(=O)OCCCCCOC(=O)C(C[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)OC(=O)C2CC2)cc1OC.

What is the InChIKey of [1-[5-[2-(cyclopropanecarbonyloxy)-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] cyclopropanecarboxylate?

The InChIKey is BHEVCYMKBACUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H80N2O16/c1-62(24-22-42-32-52(72-7)54(74-9)34-44(42)46(62)28-38-14-20-48(68-3)50(30-38)70-5)36-56(78-58(64)40-16-17-40)60(66)76-26-12-11-13-27-77-61(67)57(79-59(65)41-18-19-41)37-63(2)25-23-43-33-53(73-8)55(75-10)35-45(43)47(63)29-39-15-21-49(69-4)51(31-39)71-6/h14-15,20-21,30-35,40-41,46-47,56-57H,11-13,16-19,22-29,36-37H2,1-10H3/q+2.

What are the key properties of [1-[5-[2-(cyclopropanecarbonyloxy)-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] cyclopropanecarboxylate?

[1-[5-[2-(cyclopropanecarbonyloxy)-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] cyclopropanecarboxylate has a molecular weight of 1097.31 g/mol, XLogP of 7.93, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[2-(cyclopropanecarbonyloxy)-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] cyclopropanecarboxylate is sourced from PubChem (CID 10351506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).