1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide

C42H54I2N2O6 — CID 2752268

IUPAC1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(OC)c(-c3cc(CC4c5cc(OC)c(OC)cc5CC[N+]4(C)C)ccc3OC)c1)[N+](C)(C)CC2.[I-].[I-]
InChIInChI=1S/C42H54N2O6.2HI/c1-43(2)17-15-29-23-39(47-7)41(49-9)25-31(29)35(43)21-27-11-13-37(45-5)33(19-27)34-20-28(12-14-38(34)46-6)22-36-32-26-42(50-10)40(48-8)24-30(32)16-18-44(36,3)4;;/h11-14,19-20,23-26,35-36H,15-18,21-22H2,1-10H3;2*1H/q+2;;/p-2
InChIKeyPYDRCAMSRMSJNP-UHFFFAOYSA-L
MW936.71 g/mol
LogP1.25
Rot. Bonds11

About 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide

1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide (PubChem CID 2752268) has the molecular formula C42H54I2N2O6 and a molecular weight of 936.71 g/mol. Its IUPAC name is 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide.

Molecular Properties

Compound Name1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide
PubChem CID2752268
Molecular FormulaC42H54I2N2O6
Molecular Weight936.71 g/mol
Exact Mass936.21
IUPAC Name1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide
SMILESCOc1cc2c(cc1OC)C(Cc1ccc(OC)c(-c3cc(CC4c5cc(OC)c(OC)cc5CC[N+]4(C)C)ccc3OC)c1)[N+](C)(C)CC2.[I-].[I-]
InChIInChI=1S/C42H54N2O6.2HI/c1-43(2)17-15-29-23-39(47-7)41(49-9)25-31(29)35(43)21-27-11-13-37(45-5)33(19-27)34-20-28(12-14-38(34)46-6)22-36-32-26-42(50-10)40(48-8)24-30(32)16-18-44(36,3)4;;/h11-14,19-20,23-26,35-36H,15-18,21-22H2,1-10H3;2*1H/q+2;;/p-2
InChIKeyPYDRCAMSRMSJNP-UHFFFAOYSA-L
XLogP1.25
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500936.71
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide?
The IUPAC name of 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide (CID 2752268) is 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide.
What is the SMILES notation for 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide?
The canonical SMILES for 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide is COc1cc2c(cc1OC)C(Cc1ccc(OC)c(-c3cc(CC4c5cc(OC)c(OC)cc5CC[N+]4(C)C)ccc3OC)c1)[N+](C)(C)CC2.[I-].[I-].
What is the InChIKey of 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide?
The InChIKey is PYDRCAMSRMSJNP-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H54N2O6.2HI/c1-43(2)17-15-29-23-39(47-7)41(49-9)25-31(29)35(43)21-27-11-13-37(45-5)33(19-27)34-20-28(12-14-38(34)46-6)22-36-32-26-42(50-10)40(48-8)24-30(32)16-18-44(36,3)4;;/h11-14,19-20,23-26,35-36H,15-18,21-22H2,1-10H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide?
1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide has a molecular weight of 936.71 g/mol, XLogP of 1.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide is sourced from PubChem (CID 2752268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).