2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]nonanedioic acid dichloride

C58H82Cl2N2O14 — CID 139905927

About 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]nonanedioic acid dichloride

2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]nonanedioic acid dichloride (PubChem CID 139905927) has the molecular formula C58H82Cl2N2O14 and a molecular weight of 1102.20 g/mol. Its IUPAC name is 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]nonanedioic acid dichloride.

Molecular Properties

• Compound Name: 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]nonanedioic acid dichloride
• PubChem CID: 139905927
• Molecular Formula: C58H82Cl2N2O14
• Molecular Weight: 1102.20 g/mol
• Exact Mass: 1100.51
• IUPAC Name: 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]nonanedioic acid dichloride
• SMILES: COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@+](C)(CCCC(CCCCCCC(=O)O)(CCC[N@@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)C(=O)O)CC2.[Cl-].[Cl-]
• InChI: InChI=1S/C58H80N2O14.2ClH/c1-59(27-20-39-32-45(65-3)47(67-5)36-42(39)44(59)29-38-30-49(69-7)55(73-11)50(31-38)70-8)25-17-23-58(57(63)64,22-16-14-13-15-19-53(61)62)24-18-26-60(2)28-21-40-33-46(66-4)48(68-6)37-43(40)54(60)41-34-51(71-9)56(74-12)52(35-41)72-10;;/h30-37,44,54H,13-29H2,1-12H3;2*1H/t44-,54+,58?,59+,60-;;/m1../s1
• InChIKey: LXRYRNRCGAWTIK-ZILNWONLSA-N
• XLogP: 3.92
• TPSA: 166.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1102.20
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]nonanedioic acid dichloride?

The IUPAC name of 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]nonanedioic acid dichloride (CID 139905927) is 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]nonanedioic acid dichloride.

What is the SMILES notation for 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]nonanedioic acid dichloride?

The canonical SMILES for 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]nonanedioic acid dichloride is COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@+](C)(CCCC(CCCCCCC(=O)O)(CCC[N@@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)C(=O)O)CC2.[Cl-].[Cl-].

What is the InChIKey of 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]nonanedioic acid dichloride?

The InChIKey is LXRYRNRCGAWTIK-ZILNWONLSA-N. The full InChI is InChI=1S/C58H80N2O14.2ClH/c1-59(27-20-39-32-45(65-3)47(67-5)36-42(39)44(59)29-38-30-49(69-7)55(73-11)50(31-38)70-8)25-17-23-58(57(63)64,22-16-14-13-15-19-53(61)62)24-18-26-60(2)28-21-40-33-46(66-4)48(68-6)37-43(40)54(60)41-34-51(71-9)56(74-12)52(35-41)72-10;;/h30-37,44,54H,13-29H2,1-12H3;2*1H/t44-,54+,58?,59+,60-;;/m1../s1.

What are the key properties of 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]nonanedioic acid dichloride?

2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]nonanedioic acid dichloride has a molecular weight of 1102.20 g/mol, XLogP of 3.92, 29 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]nonanedioic acid dichloride is sourced from PubChem (CID 139905927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).