1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium

C28H22NO+ — CID 146947606

IUPAC1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium
SMILESCc1c(-c2cc(C)c3ccccc3[n+]2C)c2oc3ccccc3c2c2ccccc12
InChIInChI=1S/C28H22NO/c1-17-16-24(29(3)23-14-8-6-10-19(17)23)26-18(2)20-11-4-5-12-21(20)27-22-13-7-9-15-25(22)30-28(26)27/h4-16H,1-3H3/q+1
InChIKeyJYIDUQKLDOPMLQ-UHFFFAOYSA-N
MW388.49 g/mol
LogP7.00
Rot. Bonds1

About 1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium

1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium (PubChem CID 146947606) has the molecular formula C28H22NO+ and a molecular weight of 388.49 g/mol. Its IUPAC name is 1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium
PubChem CID146947606
Molecular FormulaC28H22NO+
Molecular Weight388.49 g/mol
Exact Mass388.17
IUPAC Name1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium
SMILESCc1c(-c2cc(C)c3ccccc3[n+]2C)c2oc3ccccc3c2c2ccccc12
InChIInChI=1S/C28H22NO/c1-17-16-24(29(3)23-14-8-6-10-19(17)23)26-18(2)20-11-4-5-12-21(20)27-22-13-7-9-15-25(22)30-28(26)27/h4-16H,1-3H3/q+1
InChIKeyJYIDUQKLDOPMLQ-UHFFFAOYSA-N
XLogP7.00
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,4-dimethyl-2-(3-methyl-1-benzofuran-2-yl)quinolin-1-ium
CID 166054769
1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140827754
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358246
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
CID 169032885
11,23-dimethyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
CID 144608278
dimethyl-[1-methyl-2-(3-methyldibenzofuran-4-yl)quinolin-1-ium-4-yl]-phenylsilane
CID 164807935
5-methyl-6-(2-methyl-4-propan-2-ylnaphthalen-1-yl)-[1]benzofuro[3,2-c]quinolin-5-ium
CID 167354763
9-[2-(2,3-dimethyldibenzofuran-4-yl)-1,6-dimethylquinolin-1-ium-4-yl]carbazole
CID 171458896
[2-(2,3-dimethyldibenzofuran-4-yl)-1-methyl-6-propan-2-ylquinolin-1-ium-4-yl]-trimethylsilane
CID 164808000
[2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1-methylquinolin-1-ium-4-yl]-trimethylsilane
CID 164807753
1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
CID 140828090
[2-(2,3-dimethyldibenzofuran-4-yl)-1-methyl-6-(2-methylpropyl)quinolin-1-ium-4-yl]-trimethylsilane
CID 164807728

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium?
The IUPAC name of 1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium (CID 146947606) is 1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium.
What is the SMILES notation for 1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium?
The canonical SMILES for 1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium is Cc1c(-c2cc(C)c3ccccc3[n+]2C)c2oc3ccccc3c2c2ccccc12.
What is the InChIKey of 1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium?
The InChIKey is JYIDUQKLDOPMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22NO/c1-17-16-24(29(3)23-14-8-6-10-19(17)23)26-18(2)20-11-4-5-12-21(20)27-22-13-7-9-15-25(22)30-28(26)27/h4-16H,1-3H3/q+1.
What are the key properties of 1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium?
1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium has a molecular weight of 388.49 g/mol, XLogP of 7.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium is sourced from PubChem (CID 146947606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).