benzenesulfonate;5-prop-2-enoyloxypentyl 3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate

C38H49NO11S — CID 139025639

About benzenesulfonate;5-prop-2-enoyloxypentyl 3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate

benzenesulfonate;5-prop-2-enoyloxypentyl 3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate (PubChem CID 139025639) has the molecular formula C38H49NO11S and a molecular weight of 727.87 g/mol. Its IUPAC name is benzenesulfonate;5-prop-2-enoyloxypentyl 3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate.

Molecular Properties

• Compound Name: benzenesulfonate;5-prop-2-enoyloxypentyl 3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
• PubChem CID: 139025639
• Molecular Formula: C38H49NO11S
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.30
• IUPAC Name: benzenesulfonate;5-prop-2-enoyloxypentyl 3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
• SMILES: C=CC(=O)OCCCCCOC(=O)CC[N@+]1(C)CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(OC)c(OC)c1.O=S(=O)([O-])c1ccccc1
• InChI: InChI=1S/C32H44NO8.C6H6O3S/c1-7-31(34)40-17-9-8-10-18-41-32(35)14-16-33(2)15-13-24-21-29(38-5)30(39-6)22-25(24)26(33)19-23-11-12-27(36-3)28(20-23)37-4;7-10(8,9)6-4-2-1-3-5-6/h7,11-12,20-22,26H,1,8-10,13-19H2,2-6H3;1-5H,(H,7,8,9)/q+1;/p-1/t26-,33+;/m1./s1
• InChIKey: OROOXZDLWOYLAH-ZQDOPVQASA-M
• XLogP: 5.43
• TPSA: 146.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.87
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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;5-prop-2-enoyloxypentyl 3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate?

The IUPAC name of benzenesulfonate;5-prop-2-enoyloxypentyl 3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate (CID 139025639) is benzenesulfonate;5-prop-2-enoyloxypentyl 3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate.

What is the SMILES notation for benzenesulfonate;5-prop-2-enoyloxypentyl 3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate?

The canonical SMILES for benzenesulfonate;5-prop-2-enoyloxypentyl 3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate is C=CC(=O)OCCCCCOC(=O)CC[N@+]1(C)CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(OC)c(OC)c1.O=S(=O)([O-])c1ccccc1.

What is the InChIKey of benzenesulfonate;5-prop-2-enoyloxypentyl 3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate?

The InChIKey is OROOXZDLWOYLAH-ZQDOPVQASA-M. The full InChI is InChI=1S/C32H44NO8.C6H6O3S/c1-7-31(34)40-17-9-8-10-18-41-32(35)14-16-33(2)15-13-24-21-29(38-5)30(39-6)22-25(24)26(33)19-23-11-12-27(36-3)28(20-23)37-4;7-10(8,9)6-4-2-1-3-5-6/h7,11-12,20-22,26H,1,8-10,13-19H2,2-6H3;1-5H,(H,7,8,9)/q+1;/p-1/t26-,33+;/m1./s1.

What are the key properties of benzenesulfonate;5-prop-2-enoyloxypentyl 3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate?

benzenesulfonate;5-prop-2-enoyloxypentyl 3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate has a molecular weight of 727.87 g/mol, XLogP of 5.43, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonate;5-prop-2-enoyloxypentyl 3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate is sourced from PubChem (CID 139025639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).