9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]nonyl 3-(5,6,7-trimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propanoate

C50H72N2O9+2 — CID 10534013

About 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]nonyl 3-(5,6,7-trimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propanoate

9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]nonyl 3-(5,6,7-trimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propanoate (PubChem CID 10534013) has the molecular formula C50H72N2O9+2 and a molecular weight of 845.13 g/mol. Its IUPAC name is 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]nonyl 3-(5,6,7-trimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propanoate.

Molecular Properties

• Compound Name: 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]nonyl 3-(5,6,7-trimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propanoate
• PubChem CID: 10534013
• Molecular Formula: C50H72N2O9+2
• Molecular Weight: 845.13 g/mol
• Exact Mass: 844.52
• IUPAC Name: 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]nonyl 3-(5,6,7-trimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propanoate
• SMILES: C=CC[N+]1(CCC(=O)OCCCCCCCCC[N+]2(CC=C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)CCc2c(cc(OC)c(OC)c2OC)C1
• InChI: InChI=1S/C50H72N2O9/c1-10-24-51(27-22-40-39(36-51)34-47(58-7)50(60-9)49(40)59-8)28-23-48(53)61-30-18-16-14-12-13-15-17-26-52(25-11-2)29-21-38-33-45(56-5)46(57-6)35-41(38)42(52)31-37-19-20-43(54-3)44(32-37)55-4/h10-11,19-20,32-35,42H,1-2,12-18,21-31,36H2,3-9H3/q+2/t42-,51?,52?/m1/s1
• InChIKey: OJBOCJICRRAEES-MCECHHSBSA-N
• XLogP: 9.01
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.13
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]nonyl 3-(5,6,7-trimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propanoate?

The IUPAC name of 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]nonyl 3-(5,6,7-trimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propanoate (CID 10534013) is 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]nonyl 3-(5,6,7-trimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propanoate.

What is the SMILES notation for 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]nonyl 3-(5,6,7-trimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propanoate?

The canonical SMILES for 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]nonyl 3-(5,6,7-trimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propanoate is C=CC[N+]1(CCC(=O)OCCCCCCCCC[N+]2(CC=C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)CCc2c(cc(OC)c(OC)c2OC)C1.

What is the InChIKey of 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]nonyl 3-(5,6,7-trimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propanoate?

The InChIKey is OJBOCJICRRAEES-MCECHHSBSA-N. The full InChI is InChI=1S/C50H72N2O9/c1-10-24-51(27-22-40-39(36-51)34-47(58-7)50(60-9)49(40)59-8)28-23-48(53)61-30-18-16-14-12-13-15-17-26-52(25-11-2)29-21-38-33-45(56-5)46(57-6)35-41(38)42(52)31-37-19-20-43(54-3)44(32-37)55-4/h10-11,19-20,32-35,42H,1-2,12-18,21-31,36H2,3-9H3/q+2/t42-,51?,52?/m1/s1.

What are the key properties of 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]nonyl 3-(5,6,7-trimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propanoate?

9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]nonyl 3-(5,6,7-trimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propanoate has a molecular weight of 845.13 g/mol, XLogP of 9.01, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]nonyl 3-(5,6,7-trimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)propanoate is sourced from PubChem (CID 10534013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).