[10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol

C27H24NO3+ — CID 66602729

IUPAC[10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol
SMILESCOc1cc2cc[n+]3c(C)c4cc(CO)c(CO)cc4cc3c2cc1-c1ccccc1
InChIInChI=1S/C27H24NO3/c1-17-23-11-22(16-30)21(15-29)10-20(23)12-26-24-14-25(18-6-4-3-5-7-18)27(31-2)13-19(24)8-9-28(17)26/h3-14,29-30H,15-16H2,1-2H3/q+1
InChIKeyRBBSPOPYUQPHDH-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.70
Rot. Bonds4

About [10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol

[10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol (PubChem CID 66602729) has the molecular formula C27H24NO3+ and a molecular weight of 410.49 g/mol. Its IUPAC name is [10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol.

Molecular Properties

Compound Name[10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol
PubChem CID66602729
Molecular FormulaC27H24NO3+
Molecular Weight410.49 g/mol
Exact Mass410.18
IUPAC Name[10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol
SMILESCOc1cc2cc[n+]3c(C)c4cc(CO)c(CO)cc4cc3c2cc1-c1ccccc1
InChIInChI=1S/C27H24NO3/c1-17-23-11-22(16-30)21(15-29)10-20(23)12-26-24-14-25(18-6-4-3-5-7-18)27(31-2)13-19(24)8-9-28(17)26/h3-14,29-30H,15-16H2,1-2H3/q+1
InChIKeyRBBSPOPYUQPHDH-UHFFFAOYSA-N
XLogP4.70
TPSA53.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol?
The IUPAC name of [10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol (CID 66602729) is [10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol.
What is the SMILES notation for [10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol?
The canonical SMILES for [10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol is COc1cc2cc[n+]3c(C)c4cc(CO)c(CO)cc4cc3c2cc1-c1ccccc1.
What is the InChIKey of [10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol?
The InChIKey is RBBSPOPYUQPHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24NO3/c1-17-23-11-22(16-30)21(15-29)10-20(23)12-26-24-14-25(18-6-4-3-5-7-18)27(31-2)13-19(24)8-9-28(17)26/h3-14,29-30H,15-16H2,1-2H3/q+1.
What are the key properties of [10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol?
[10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol has a molecular weight of 410.49 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(hydroxymethyl)-3-methoxy-8-methyl-2-phenylisoquinolino[2,1-b]isoquinolin-7-ium-11-yl]methanol is sourced from PubChem (CID 66602729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).