1,13-bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]tridecane-3,4,10,11-tetrone

C55H72N2O12+2 — CID 175861655

About 1,13-bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]tridecane-3,4,10,11-tetrone

1,13-bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]tridecane-3,4,10,11-tetrone (PubChem CID 175861655) has the molecular formula C55H72N2O12+2 and a molecular weight of 953.18 g/mol. Its IUPAC name is 1,13-bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]tridecane-3,4,10,11-tetrone.

Molecular Properties

• Compound Name: 1,13-bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]tridecane-3,4,10,11-tetrone
• PubChem CID: 175861655
• Molecular Formula: C55H72N2O12+2
• Molecular Weight: 953.18 g/mol
• Exact Mass: 952.51
• IUPAC Name: 1,13-bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]tridecane-3,4,10,11-tetrone
• SMILES: COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)C(=O)CCCCCC(=O)C(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C55H72N2O12/c1-56(24-20-38-32-52(66-7)54(68-9)34-40(38)42(56)28-36-16-18-48(62-3)50(30-36)64-5)26-22-46(60)44(58)14-12-11-13-15-45(59)47(61)23-27-57(2)25-21-39-33-53(67-8)55(69-10)35-41(39)43(57)29-37-17-19-49(63-4)51(31-37)65-6/h16-19,30-35,42-43H,11-15,20-29H2,1-10H3/q+2/t42-,43-,56-,57-/m1/s1
• InChIKey: KRNGTHCAWXCBAE-AJFQIWLQSA-N
• XLogP: 8.04
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.18
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,13-bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]tridecane-3,4,10,11-tetrone?

The IUPAC name of 1,13-bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]tridecane-3,4,10,11-tetrone (CID 175861655) is 1,13-bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]tridecane-3,4,10,11-tetrone.

What is the SMILES notation for 1,13-bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]tridecane-3,4,10,11-tetrone?

The canonical SMILES for 1,13-bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]tridecane-3,4,10,11-tetrone is COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)C(=O)CCCCCC(=O)C(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC.

What is the InChIKey of 1,13-bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]tridecane-3,4,10,11-tetrone?

The InChIKey is KRNGTHCAWXCBAE-AJFQIWLQSA-N. The full InChI is InChI=1S/C55H72N2O12/c1-56(24-20-38-32-52(66-7)54(68-9)34-40(38)42(56)28-36-16-18-48(62-3)50(30-36)64-5)26-22-46(60)44(58)14-12-11-13-15-45(59)47(61)23-27-57(2)25-21-39-33-53(67-8)55(69-10)35-41(39)43(57)29-37-17-19-49(63-4)51(31-37)65-6/h16-19,30-35,42-43H,11-15,20-29H2,1-10H3/q+2/t42-,43-,56-,57-/m1/s1.

What are the key properties of 1,13-bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]tridecane-3,4,10,11-tetrone?

1,13-bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]tridecane-3,4,10,11-tetrone has a molecular weight of 953.18 g/mol, XLogP of 8.04, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,13-bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]tridecane-3,4,10,11-tetrone is sourced from PubChem (CID 175861655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).