8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine) — IUPAC name, SMILES, InChIKey & properties

Name: 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine) — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine)

8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine) (PubChem CID 160576246) has the molecular formula C106H128N8O4+4 and a molecular weight of 1580.25 g/mol. Its IUPAC name is 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine).

Molecular Properties

Compound Name	8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine)
PubChem CID	160576246
Molecular Formula	C106H128N8O4+4
Molecular Weight	1580.25 g/mol
Exact Mass	1579.02
IUPAC Name	8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine)
SMILES	CCc1ccc2c(n1)oc1c(-c3cc(C)c(CC(C)(C)C)c[n+]3C)c(C)ccc12.Cc1cc(-c2c(C)ccc3c2oc2nc(C(C)C)ccc23)[n+](C)cc1CC(C)(C)C.Cc1cc(-c2c(C)ccc3c2oc2nc(C(C)C)ccc23)[n+](C)cc1CC(C)(C)C.[2H]C([2H])(c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(CC)ccc23)cc1C)C(C)(C)C
InChI	InChI=1S/2C27H33N2O.2C26H31N2O/c21-16(2)22-12-11-21-20-10-9-17(3)24(25(20)30-26(21)28-22)23-13-18(4)19(15-29(23)8)14-27(5,6)7;21-8-19-10-12-21-20-11-9-16(2)23(24(20)29-25(21)27-19)22-13-17(3)18(15-28(22)7)14-26(4,5)6/h29-13,15-16H,14H2,1-8H3;29-13,15H,8,14H2,1-7H3/q4*+1/i;;14D2;
InChIKey	BGADYAUERKPJHT-SOVMGWCXSA-N
XLogP	26.08
TPSA	119.64 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	118
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1580.25
LogP ≤ 5	26.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine)?

The IUPAC name of 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine) (CID 160576246) is 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine).

What is the SMILES notation for 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine)?

The canonical SMILES for 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine) is CCc1ccc2c(n1)oc1c(-c3cc(C)c(CC(C)(C)C)c[n+]3C)c(C)ccc12.Cc1cc(-c2c(C)ccc3c2oc2nc(C(C)C)ccc23)[n+](C)cc1CC(C)(C)C.Cc1cc(-c2c(C)ccc3c2oc2nc(C(C)C)ccc23)[n+](C)cc1CC(C)(C)C.[2H]C([2H])(c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(CC)ccc23)cc1C)C(C)(C)C.

What is the InChIKey of 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine)?

The InChIKey is BGADYAUERKPJHT-SOVMGWCXSA-N. The full InChI is InChI=1S/2C27H33N2O.2C26H31N2O/c2*1-16(2)22-12-11-21-20-10-9-17(3)24(25(20)30-26(21)28-22)23-13-18(4)19(15-29(23)8)14-27(5,6)7;2*1-8-19-10-12-21-20-11-9-16(2)23(24(20)29-25(21)27-19)22-13-17(3)18(15-28(22)7)14-26(4,5)6/h2*9-13,15-16H,14H2,1-8H3;2*9-13,15H,8,14H2,1-7H3/q4*+1/i;;14D2;.

What are the key properties of 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine)?

Where does this data come from?

All data for 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine;bis(8-[5-(2,2-dimethylpropyl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine) is sourced from PubChem (CID 160576246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).