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

C44H60N2O11+2 — CID 118214909

IUPAC1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-but-2-enedioate
SMILESCOc1ccc(C[C@@H]2c3cc(CO)c(CO)cc3CC[N@@+]2(C)CCCOC(=O)/C=C\C(=O)OCCC[N+]2(Cc3cc(OC)c(OC)c(OC)c3)CCOCC2)cc1
InChIInChI=1S/C44H60N2O11/c1-45(17-14-34-27-35(30-47)36(31-48)28-38(34)39(45)24-32-8-10-37(51-2)11-9-32)15-6-20-56-42(49)12-13-43(50)57-21-7-16-46(18-22-55-23-19-46)29-33-25-40(52-3)44(54-5)41(26-33)53-4/h8-13,25-28,39,47-48H,6-7,14-24,29-31H2,1-5H3/q+2/b13-12-/t39-,45-/m1/s1
InChIKeyRTRBRBGXXYNOMW-WQUGCEJHSA-N
MW792.97 g/mol
LogP4.46
Rot. Bonds20

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

1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-but-2-enedioate (PubChem CID 118214909) has the molecular formula C44H60N2O11+2 and a molecular weight of 792.97 g/mol. Its IUPAC name is 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-but-2-enedioate
PubChem CID118214909
Molecular FormulaC44H60N2O11+2
Molecular Weight792.97 g/mol
Exact Mass792.42
IUPAC Name1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-but-2-enedioate
SMILESCOc1ccc(C[C@@H]2c3cc(CO)c(CO)cc3CC[N@@+]2(C)CCCOC(=O)/C=C\C(=O)OCCC[N+]2(Cc3cc(OC)c(OC)c(OC)c3)CCOCC2)cc1
InChIInChI=1S/C44H60N2O11/c1-45(17-14-34-27-35(30-47)36(31-48)28-38(34)39(45)24-32-8-10-37(51-2)11-9-32)15-6-20-56-42(49)12-13-43(50)57-21-7-16-46(18-22-55-23-19-46)29-33-25-40(52-3)44(54-5)41(26-33)53-4/h8-13,25-28,39,47-48H,6-7,14-24,29-31H2,1-5H3/q+2/b13-12-/t39-,45-/m1/s1
InChIKeyRTRBRBGXXYNOMW-WQUGCEJHSA-N
XLogP4.46
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.97
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-but-2-enedioate (CID 118214909) is 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-but-2-enedioate is COc1ccc(C[C@@H]2c3cc(CO)c(CO)cc3CC[N@@+]2(C)CCCOC(=O)/C=C\C(=O)OCCC[N+]2(Cc3cc(OC)c(OC)c(OC)c3)CCOCC2)cc1.
What is the InChIKey of 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-but-2-enedioate?
The InChIKey is RTRBRBGXXYNOMW-WQUGCEJHSA-N. The full InChI is InChI=1S/C44H60N2O11/c1-45(17-14-34-27-35(30-47)36(31-48)28-38(34)39(45)24-32-8-10-37(51-2)11-9-32)15-6-20-56-42(49)12-13-43(50)57-21-7-16-46(18-22-55-23-19-46)29-33-25-40(52-3)44(54-5)41(26-33)53-4/h8-13,25-28,39,47-48H,6-7,14-24,29-31H2,1-5H3/q+2/b13-12-/t39-,45-/m1/s1.
What are the key properties of 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-but-2-enedioate?
1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-but-2-enedioate has a molecular weight of 792.97 g/mol, XLogP of 4.46, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[(1R,2S)-6,7-bis(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-but-2-enedioate is sourced from PubChem (CID 118214909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).