2-chloro-2,3-bis[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]butanedioic acid dichloride

C52H69Cl3N2O12 — CID 87961329

About 2-chloro-2,3-bis[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]butanedioic acid dichloride

2-chloro-2,3-bis[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]butanedioic acid dichloride (PubChem CID 87961329) has the molecular formula C52H69Cl3N2O12 and a molecular weight of 1020.48 g/mol. Its IUPAC name is 2-chloro-2,3-bis[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]butanedioic acid dichloride.

Molecular Properties

• Compound Name: 2-chloro-2,3-bis[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]butanedioic acid dichloride
• PubChem CID: 87961329
• Molecular Formula: C52H69Cl3N2O12
• Molecular Weight: 1020.48 g/mol
• Exact Mass: 1018.39
• IUPAC Name: 2-chloro-2,3-bis[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]butanedioic acid dichloride
• SMILES: COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCCC(C(=O)O)C(Cl)(CCC[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)C(=O)O)cc1OC.[Cl-].[Cl-]
• InChI: InChI=1S/C52H67ClN2O12.2ClH/c1-54(23-18-35-29-46(64-7)48(66-9)31-37(35)40(54)25-33-14-16-42(60-3)44(27-33)62-5)21-11-13-39(50(56)57)52(53,51(58)59)20-12-22-55(2)24-19-36-30-47(65-8)49(67-10)32-38(36)41(55)26-34-15-17-43(61-4)45(28-34)63-6;;/h14-17,27-32,39-41H,11-13,18-26H2,1-10H3;2*1H/t39?,40-,41-,52?,54-,55-;;/m1../s1
• InChIKey: ZSSJSOZXUIXLRB-WHRJUBDWSA-N
• XLogP: 2.36
• TPSA: 148.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1020.48
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,3-bis[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]butanedioic acid dichloride?

The IUPAC name of 2-chloro-2,3-bis[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]butanedioic acid dichloride (CID 87961329) is 2-chloro-2,3-bis[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]butanedioic acid dichloride.

What is the SMILES notation for 2-chloro-2,3-bis[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]butanedioic acid dichloride?

The canonical SMILES for 2-chloro-2,3-bis[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]butanedioic acid dichloride is COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCCC(C(=O)O)C(Cl)(CCC[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)C(=O)O)cc1OC.[Cl-].[Cl-].

What is the InChIKey of 2-chloro-2,3-bis[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]butanedioic acid dichloride?

The InChIKey is ZSSJSOZXUIXLRB-WHRJUBDWSA-N. The full InChI is InChI=1S/C52H67ClN2O12.2ClH/c1-54(23-18-35-29-46(64-7)48(66-9)31-37(35)40(54)25-33-14-16-42(60-3)44(27-33)62-5)21-11-13-39(50(56)57)52(53,51(58)59)20-12-22-55(2)24-19-36-30-47(65-8)49(67-10)32-38(36)41(55)26-34-15-17-43(61-4)45(28-34)63-6;;/h14-17,27-32,39-41H,11-13,18-26H2,1-10H3;2*1H/t39?,40-,41-,52?,54-,55-;;/m1../s1.

What are the key properties of 2-chloro-2,3-bis[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]butanedioic acid dichloride?

2-chloro-2,3-bis[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]butanedioic acid dichloride has a molecular weight of 1020.48 g/mol, XLogP of 2.36, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-2,3-bis[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]butanedioic acid dichloride is sourced from PubChem (CID 87961329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).