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

bis(8-(5-cyclopentyl-1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine);8-(4-cyclopentyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(5-cyclopentyl-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine (PubChem CID 158331549) has the molecular formula C106H120N8O4+4 and a molecular weight of 1570.18 g/mol. Its IUPAC name is bis(8-(5-cyclopentyl-1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine);8-(4-cyclopentyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(5-cyclopentyl-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name	bis(8-(5-cyclopentyl-1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine);8-(4-cyclopentyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(5-cyclopentyl-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
PubChem CID	158331549
Molecular Formula	C106H120N8O4+4
Molecular Weight	1570.18 g/mol
Exact Mass	1568.94
IUPAC Name	bis(8-(5-cyclopentyl-1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine);8-(4-cyclopentyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(5-cyclopentyl-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(C4CCCC4)c[n+]3C)c(C)ccc12.CCc1ccc2c(n1)oc1c(-c3cc(C)c(C4CCCC4)c[n+]3C)c(C)ccc12.Cc1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C(C)C)ccc23)cc1C1CCCC1.Cc1cc(-c2c(C)ccc3c2oc2nc(C(C)C)ccc23)[n+](C)cc1C1CCCC1
InChI	InChI=1S/2C27H31N2O.2C26H29N2O/c1-16(2)23-13-12-21-20-11-10-17(3)25(26(20)30-27(21)28-23)24-14-22(18(4)15-29(24)5)19-8-6-7-9-19;1-16(2)23-13-12-21-20-11-10-17(3)25(26(20)30-27(21)28-23)24-14-18(4)22(15-29(24)5)19-8-6-7-9-19;21-5-19-11-13-21-20-12-10-16(2)24(25(20)29-26(21)27-19)23-14-17(3)22(15-28(23)4)18-8-6-7-9-18/h210-16,19H,6-9H2,1-5H3;210-15,18H,5-9H2,1-4H3/q4+1
InChIKey	CGCJFSRRCFSRGG-UHFFFAOYSA-N
XLogP	26.36
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	1570.18
LogP ≤ 5	26.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Analyze bis(8-(5-cyclopentyl-1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine);8-(4-cyclopentyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(5-cyclopentyl-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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Related Compounds

Frequently Asked Questions

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

The IUPAC name of bis(8-(5-cyclopentyl-1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine);8-(4-cyclopentyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(5-cyclopentyl-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine (CID 158331549) is bis(8-(5-cyclopentyl-1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine);8-(4-cyclopentyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(5-cyclopentyl-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 bis(8-(5-cyclopentyl-1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine);8-(4-cyclopentyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(5-cyclopentyl-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for bis(8-(5-cyclopentyl-1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine);8-(4-cyclopentyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(5-cyclopentyl-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(C4CCCC4)c[n+]3C)c(C)ccc12.CCc1ccc2c(n1)oc1c(-c3cc(C)c(C4CCCC4)c[n+]3C)c(C)ccc12.Cc1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C(C)C)ccc23)cc1C1CCCC1.Cc1cc(-c2c(C)ccc3c2oc2nc(C(C)C)ccc23)[n+](C)cc1C1CCCC1.

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

The InChIKey is CGCJFSRRCFSRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H31N2O.2C26H29N2O/c1-16(2)23-13-12-21-20-11-10-17(3)25(26(20)30-27(21)28-23)24-14-22(18(4)15-29(24)5)19-8-6-7-9-19;1-16(2)23-13-12-21-20-11-10-17(3)25(26(20)30-27(21)28-23)24-14-18(4)22(15-29(24)5)19-8-6-7-9-19;2*1-5-19-11-13-21-20-12-10-16(2)24(25(20)29-26(21)27-19)23-14-17(3)22(15-28(23)4)18-8-6-7-9-18/h2*10-16,19H,6-9H2,1-5H3;2*10-15,18H,5-9H2,1-4H3/q4*+1.

What are the key properties of bis(8-(5-cyclopentyl-1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine);8-(4-cyclopentyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(5-cyclopentyl-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 bis(8-(5-cyclopentyl-1,4-dimethylpyridin-1-ium-2-yl)-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine);8-(4-cyclopentyl-1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;8-(5-cyclopentyl-1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158331549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).