3-[(1S,2S)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl prop-2-enoate

C27H36NO6+ — CID 88551464

About 3-[(1S,2S)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl prop-2-enoate

3-[(1S,2S)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl prop-2-enoate (PubChem CID 88551464) has the molecular formula C27H36NO6+ and a molecular weight of 470.59 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl prop-2-enoate.

Molecular Properties

• Compound Name: 3-[(1S,2S)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl prop-2-enoate
• PubChem CID: 88551464
• Molecular Formula: C27H36NO6+
• Molecular Weight: 470.59 g/mol
• Exact Mass: 470.25
• IUPAC Name: 3-[(1S,2S)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl prop-2-enoate
• SMILES: C=CC(=O)OCCC[N@+]1(C)CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(CO)c(OC)c1
• InChI: InChI=1S/C27H36NO6/c1-6-27(30)34-13-7-11-28(2)12-10-20-16-25(32-4)26(33-5)17-22(20)23(28)14-19-8-9-21(18-29)24(15-19)31-3/h6,8-9,15-17,23,29H,1,7,10-14,18H2,2-5H3/q+1/t23-,28+/m0/s1
• InChIKey: MTMWYCXASIYJBV-NEKDWFFYSA-N
• XLogP: 3.61
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.59
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl prop-2-enoate?

The IUPAC name of 3-[(1S,2S)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl prop-2-enoate (CID 88551464) is 3-[(1S,2S)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl prop-2-enoate.

What is the SMILES notation for 3-[(1S,2S)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl prop-2-enoate?

The canonical SMILES for 3-[(1S,2S)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl prop-2-enoate is C=CC(=O)OCCC[N@+]1(C)CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(CO)c(OC)c1.

What is the InChIKey of 3-[(1S,2S)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl prop-2-enoate?

The InChIKey is MTMWYCXASIYJBV-NEKDWFFYSA-N. The full InChI is InChI=1S/C27H36NO6/c1-6-27(30)34-13-7-11-28(2)12-10-20-16-25(32-4)26(33-5)17-22(20)23(28)14-19-8-9-21(18-29)24(15-19)31-3/h6,8-9,15-17,23,29H,1,7,10-14,18H2,2-5H3/q+1/t23-,28+/m0/s1.

What are the key properties of 3-[(1S,2S)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl prop-2-enoate?

3-[(1S,2S)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl prop-2-enoate has a molecular weight of 470.59 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl prop-2-enoate is sourced from PubChem (CID 88551464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).