ethane;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

C41H55N2O8+ — CID 159180712

About ethane;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

ethane;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol (PubChem CID 159180712) has the molecular formula C41H55N2O8+ and a molecular weight of 703.90 g/mol. Its IUPAC name is ethane;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol.

Molecular Properties

• Compound Name: ethane;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
• PubChem CID: 159180712
• Molecular Formula: C41H55N2O8+
• Molecular Weight: 703.90 g/mol
• Exact Mass: 703.40
• IUPAC Name: ethane;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
• SMILES: CC.CN1CCc2cc(CO)c(O)cc2C1Cc1ccc(CO)c(O)c1.C[N+]1(C)CCc2cc(CO)c(O)cc2C1Cc1ccc(CO)c(O)c1
• InChI: InChI=1S/C20H25NO4.C19H23NO4.C2H6/c1-21(2)6-5-14-9-16(12-23)20(25)10-17(14)18(21)7-13-3-4-15(11-22)19(24)8-13;1-20-5-4-13-8-15(11-22)19(24)9-16(13)17(20)6-12-2-3-14(10-21)18(23)7-12;1-2/h3-4,8-10,18,22-23H,5-7,11-12H2,1-2H3,(H-,24,25);2-3,7-9,17,21-24H,4-6,10-11H2,1H3;1-2H3/p+1
• InChIKey: GCXMEYIUCOMXSE-UHFFFAOYSA-O
• XLogP: 4.88
• TPSA: 165.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.90
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol?

The IUPAC name of ethane;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol (CID 159180712) is ethane;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol.

What is the SMILES notation for ethane;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol?

The canonical SMILES for ethane;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol is CC.CN1CCc2cc(CO)c(O)cc2C1Cc1ccc(CO)c(O)c1.C[N+]1(C)CCc2cc(CO)c(O)cc2C1Cc1ccc(CO)c(O)c1.

What is the InChIKey of ethane;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol?

The InChIKey is GCXMEYIUCOMXSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25NO4.C19H23NO4.C2H6/c1-21(2)6-5-14-9-16(12-23)20(25)10-17(14)18(21)7-13-3-4-15(11-22)19(24)8-13;1-20-5-4-13-8-15(11-22)19(24)9-16(13)17(20)6-12-2-3-14(10-21)18(23)7-12;1-2/h3-4,8-10,18,22-23H,5-7,11-12H2,1-2H3,(H-,24,25);2-3,7-9,17,21-24H,4-6,10-11H2,1H3;1-2H3/p+1.

What are the key properties of ethane;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol?

ethane;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol has a molecular weight of 703.90 g/mol, XLogP of 4.88, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol;1-[[3-hydroxy-4-(hydroxymethyl)phenyl]methyl]-6-(hydroxymethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol is sourced from PubChem (CID 159180712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).