1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium

C26H24NO+ — CID 167358246

IUPAC1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1cc(C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C26H24NO/c1-16(2)21-15-23(27(4)22-11-7-5-9-18(21)22)25-17(3)13-14-20-19-10-6-8-12-24(19)28-26(20)25/h5-16H,1-4H3/q+1
InChIKeyHGKHBZMBFRWWRX-UHFFFAOYSA-N
MW366.48 g/mol
LogP6.66
Rot. Bonds2

About 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium

1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium (PubChem CID 167358246) has the molecular formula C26H24NO+ and a molecular weight of 366.48 g/mol. Its IUPAC name is 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
PubChem CID167358246
Molecular FormulaC26H24NO+
Molecular Weight366.48 g/mol
Exact Mass366.19
IUPAC Name1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1cc(C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C26H24NO/c1-16(2)21-15-23(27(4)22-11-7-5-9-18(21)22)25-17(3)13-14-20-19-10-6-8-12-24(19)28-26(20)25/h5-16H,1-4H3/q+1
InChIKeyHGKHBZMBFRWWRX-UHFFFAOYSA-N
XLogP6.66
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 56.66
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-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358127
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
1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 169322423
1-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-propan-2-ylquinolin-1-ium
CID 140920868
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 166512644
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium
CID 153464767
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
CID 167365073
1,4-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium
CID 146947606
[2-(2,3-dimethyldibenzofuran-4-yl)-1-methyl-6-propan-2-ylquinolin-1-ium-4-yl]-trimethylsilane
CID 164808000
trimethyl-[1-methyl-6-(3-methyldibenzofuran-4-yl)-4-(2-methylpropyl)pyridin-1-ium-3-yl]germane
CID 167365044

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium?
The IUPAC name of 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium (CID 167358246) is 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium.
What is the SMILES notation for 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium?
The canonical SMILES for 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium is Cc1ccc2c(oc3ccccc32)c1-c1cc(C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium?
The InChIKey is HGKHBZMBFRWWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24NO/c1-16(2)21-15-23(27(4)22-11-7-5-9-18(21)22)25-17(3)13-14-20-19-10-6-8-12-24(19)28-26(20)25/h5-16H,1-4H3/q+1.
What are the key properties of 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium?
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium has a molecular weight of 366.48 g/mol, XLogP of 6.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium is sourced from PubChem (CID 167358246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).