4-O-[3-[6,7-bis(hydroxymethyl)-1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate

C54H70N2O15+2 — CID 87412289

IUPAC4-O-[3-[6,7-bis(hydroxymethyl)-1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate
SMILESCOc1cc2c(cc1OC)C(Cc1cc(CO)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)C#CC(=O)OCCC[N+]1(C)CCc3cc(CO)c(CO)c(OC)c3C1c1cc(CO)c(OC)c(OC)c1)CC2
InChIInChI=1S/C54H70N2O15/c1-55(18-14-35-27-44(63-3)45(64-4)29-41(35)43(55)23-34-22-39(31-58)52(67-7)46(24-34)65-5)16-10-20-70-48(61)12-13-49(62)71-21-11-17-56(2)19-15-36-25-38(30-57)42(33-60)54(69-9)50(36)51(56)37-26-40(32-59)53(68-8)47(28-37)66-6/h22,24-29,43,51,57-60H,10-11,14-21,23,30-33H2,1-9H3/q+2
InChIKeyUNOAMGCQQFMYBB-UHFFFAOYSA-N
MW987.15 g/mol
LogP4.66
Rot. Bonds22

About 4-O-[3-[6,7-bis(hydroxymethyl)-1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate

4-O-[3-[6,7-bis(hydroxymethyl)-1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate (PubChem CID 87412289) has the molecular formula C54H70N2O15+2 and a molecular weight of 987.15 g/mol. Its IUPAC name is 4-O-[3-[6,7-bis(hydroxymethyl)-1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate.

Molecular Properties

Compound Name4-O-[3-[6,7-bis(hydroxymethyl)-1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate
PubChem CID87412289
Molecular FormulaC54H70N2O15+2
Molecular Weight987.15 g/mol
Exact Mass986.48
IUPAC Name4-O-[3-[6,7-bis(hydroxymethyl)-1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate
SMILESCOc1cc2c(cc1OC)C(Cc1cc(CO)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)C#CC(=O)OCCC[N+]1(C)CCc3cc(CO)c(CO)c(OC)c3C1c1cc(CO)c(OC)c(OC)c1)CC2
InChIInChI=1S/C54H70N2O15/c1-55(18-14-35-27-44(63-3)45(64-4)29-41(35)43(55)23-34-22-39(31-58)52(67-7)46(24-34)65-5)16-10-20-70-48(61)12-13-49(62)71-21-11-17-56(2)19-15-36-25-38(30-57)42(33-60)54(69-9)50(36)51(56)37-26-40(32-59)53(68-8)47(28-37)66-6/h22,24-29,43,51,57-60H,10-11,14-21,23,30-33H2,1-9H3/q+2
InChIKeyUNOAMGCQQFMYBB-UHFFFAOYSA-N
XLogP4.66
TPSA198.13 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.15
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-O-[3-[6,7-bis(hydroxymethyl)-1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate with MolForge

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Launch Full Analysis

Related Compounds

1-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate
CID 87412236
4-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate
CID 87412245
4-O-[3-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate
CID 88568532
1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate
CID 88568533
1-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate
CID 123437482
4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate
CID 88568481
1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate
CID 88568485
4-O-[3-[1-[[3,4-bis(hydroxymethyl)phenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate
CID 87412238
6-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] hexanedioate
CID 10996759
1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate
CID 87412590
10-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] decanedioate
CID 11094382
1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[7-formyl-6,8-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate
CID 89034865

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[6,7-bis(hydroxymethyl)-1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate?
The IUPAC name of 4-O-[3-[6,7-bis(hydroxymethyl)-1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate (CID 87412289) is 4-O-[3-[6,7-bis(hydroxymethyl)-1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate.
What is the SMILES notation for 4-O-[3-[6,7-bis(hydroxymethyl)-1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate?
The canonical SMILES for 4-O-[3-[6,7-bis(hydroxymethyl)-1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate is COc1cc2c(cc1OC)C(Cc1cc(CO)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)C#CC(=O)OCCC[N+]1(C)CCc3cc(CO)c(CO)c(OC)c3C1c1cc(CO)c(OC)c(OC)c1)CC2.
What is the InChIKey of 4-O-[3-[6,7-bis(hydroxymethyl)-1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate?
The InChIKey is UNOAMGCQQFMYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70N2O15/c1-55(18-14-35-27-44(63-3)45(64-4)29-41(35)43(55)23-34-22-39(31-58)52(67-7)46(24-34)65-5)16-10-20-70-48(61)12-13-49(62)71-21-11-17-56(2)19-15-36-25-38(30-57)42(33-60)54(69-9)50(36)51(56)37-26-40(32-59)53(68-8)47(28-37)66-6/h22,24-29,43,51,57-60H,10-11,14-21,23,30-33H2,1-9H3/q+2.
What are the key properties of 4-O-[3-[6,7-bis(hydroxymethyl)-1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate?
4-O-[3-[6,7-bis(hydroxymethyl)-1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate has a molecular weight of 987.15 g/mol, XLogP of 4.66, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[6,7-bis(hydroxymethyl)-1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate is sourced from PubChem (CID 87412289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).