1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium

C27H26NO+ — CID 167365073

IUPAC1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2c4ccccc4ccc32)cc1C(C)C
InChIInChI=1S/C27H26NO/c1-16(2)23-14-24(28(5)15-18(23)4)25-17(3)10-12-22-21-13-11-19-8-6-7-9-20(19)26(21)29-27(22)25/h6-16H,1-5H3/q+1
InChIKeyNMSVQEOCVXYUCN-UHFFFAOYSA-N
MW380.51 g/mol
LogP6.97
Rot. Bonds2

About 1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium

1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium (PubChem CID 167365073) has the molecular formula C27H26NO+ and a molecular weight of 380.51 g/mol. Its IUPAC name is 1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
PubChem CID167365073
Molecular FormulaC27H26NO+
Molecular Weight380.51 g/mol
Exact Mass380.20
IUPAC Name1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2c4ccccc4ccc32)cc1C(C)C
InChIInChI=1S/C27H26NO/c1-16(2)23-14-24(28(5)15-18(23)4)25-17(3)10-12-22-21-13-11-19-8-6-7-9-20(19)26(21)29-27(22)25/h6-16H,1-5H3/q+1
InChIKeyNMSVQEOCVXYUCN-UHFFFAOYSA-N
XLogP6.97
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium with MolForge

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Related Compounds

8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140708199
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464470
8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
CID 140708097
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium
CID 157188990
3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium
CID 176822878
4-[4-(2-deuteriopropan-2-yl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 166044202
2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464345
5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 164778604
2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 167357630
6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium
CID 140827935
8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[1,4-dimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 159765480
2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 169077031

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium?
The IUPAC name of 1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium (CID 167365073) is 1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium?
The canonical SMILES for 1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium is Cc1c[n+](C)c(-c2c(C)ccc3c2oc2c4ccccc4ccc32)cc1C(C)C.
What is the InChIKey of 1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium?
The InChIKey is NMSVQEOCVXYUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26NO/c1-16(2)23-14-24(28(5)15-18(23)4)25-17(3)10-12-22-21-13-11-19-8-6-7-9-20(19)26(21)29-27(22)25/h6-16H,1-5H3/q+1.
What are the key properties of 1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium?
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium has a molecular weight of 380.51 g/mol, XLogP of 6.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 167365073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).