1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate

C46H64N2O12+2 — CID 123467138

About 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate

1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate (PubChem CID 123467138) has the molecular formula C46H64N2O12+2 and a molecular weight of 837.02 g/mol. Its IUPAC name is 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate.

Molecular Properties

• Compound Name: 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate
• PubChem CID: 123467138
• Molecular Formula: C46H64N2O12+2
• Molecular Weight: 837.02 g/mol
• Exact Mass: 836.44
• IUPAC Name: 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate
• SMILES: COc1cc(C[C@@H]2c3cc(CO)c(CO)cc3CC[N@@+]2(C)CCCOC(=O)C=CC(=O)OCCC[N+]2(Cc3cc(OC)c(OC)c(OC)c3)CCCC2)cc(OC)c1OC
• InChI: InChI=1S/C46H64N2O12/c1-47(19-14-34-27-35(30-49)36(31-50)28-37(34)38(47)22-32-23-39(53-2)45(57-6)40(24-32)54-3)15-10-20-59-43(51)12-13-44(52)60-21-11-18-48(16-8-9-17-48)29-33-25-41(55-4)46(58-7)42(26-33)56-5/h12-13,23-28,38,49-50H,8-11,14-22,29-31H2,1-7H3/q+2/t38-,47-/m1/s1
• InChIKey: XZCFRSSYECXPTC-OUDQIDCQSA-N
• XLogP: 5.24
• TPSA: 148.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.02
LogP ≤ 5	5.24
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate?

The IUPAC name of 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate (CID 123467138) is 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate.

What is the SMILES notation for 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate?

The canonical SMILES for 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate is COc1cc(C[C@@H]2c3cc(CO)c(CO)cc3CC[N@@+]2(C)CCCOC(=O)C=CC(=O)OCCC[N+]2(Cc3cc(OC)c(OC)c(OC)c3)CCCC2)cc(OC)c1OC.

What is the InChIKey of 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate?

The InChIKey is XZCFRSSYECXPTC-OUDQIDCQSA-N. The full InChI is InChI=1S/C46H64N2O12/c1-47(19-14-34-27-35(30-49)36(31-50)28-37(34)38(47)22-32-23-39(53-2)45(57-6)40(24-32)54-3)15-10-20-59-43(51)12-13-44(52)60-21-11-18-48(16-8-9-17-48)29-33-25-41(55-4)46(58-7)42(26-33)56-5/h12-13,23-28,38,49-50H,8-11,14-22,29-31H2,1-7H3/q+2/t38-,47-/m1/s1.

What are the key properties of 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate?

1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate has a molecular weight of 837.02 g/mol, XLogP of 5.24, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate is sourced from PubChem (CID 123467138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).