benzenesulfonate;3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoic acid

C30H37NO7S — CID 162294300

About benzenesulfonate;3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoic acid

benzenesulfonate;3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoic acid (PubChem CID 162294300) has the molecular formula C30H37NO7S and a molecular weight of 555.69 g/mol. Its IUPAC name is benzenesulfonate;3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoic acid.

Molecular Properties

• Compound Name: benzenesulfonate;3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoic acid
• PubChem CID: 162294300
• Molecular Formula: C30H37NO7S
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.23
• IUPAC Name: benzenesulfonate;3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoic acid
• SMILES: COc1ccc(C[C@@H]2c3cc(C)c(C)cc3CC[N@+]2(C)CCC(=O)O)cc1OC.O=S(=O)([O-])c1ccccc1
• InChI: InChI=1S/C24H31NO4.C6H6O3S/c1-16-12-19-8-10-25(3,11-9-24(26)27)21(20(19)13-17(16)2)14-18-6-7-22(28-4)23(15-18)29-5;7-10(8,9)6-4-2-1-3-5-6/h6-7,12-13,15,21H,8-11,14H2,1-5H3;1-5H,(H,7,8,9)/t21-,25-;/m1./s1
• InChIKey: NQJDHGVVMNCLNA-UPWLLONGSA-N
• XLogP: 4.67
• TPSA: 112.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoic acid?

The IUPAC name of benzenesulfonate;3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoic acid (CID 162294300) is benzenesulfonate;3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoic acid.

What is the SMILES notation for benzenesulfonate;3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoic acid?

The canonical SMILES for benzenesulfonate;3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoic acid is COc1ccc(C[C@@H]2c3cc(C)c(C)cc3CC[N@+]2(C)CCC(=O)O)cc1OC.O=S(=O)([O-])c1ccccc1.

What is the InChIKey of benzenesulfonate;3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoic acid?

The InChIKey is NQJDHGVVMNCLNA-UPWLLONGSA-N. The full InChI is InChI=1S/C24H31NO4.C6H6O3S/c1-16-12-19-8-10-25(3,11-9-24(26)27)21(20(19)13-17(16)2)14-18-6-7-22(28-4)23(15-18)29-5;7-10(8,9)6-4-2-1-3-5-6/h6-7,12-13,15,21H,8-11,14H2,1-5H3;1-5H,(H,7,8,9)/t21-,25-;/m1./s1.

What are the key properties of benzenesulfonate;3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoic acid?

benzenesulfonate;3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoic acid has a molecular weight of 555.69 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonate;3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoic acid is sourced from PubChem (CID 162294300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).