5-methyl-6-(2-methyl-4-propan-2-ylnaphthalen-1-yl)-[1]benzofuro[3,2-c]quinolin-5-ium

C30H26NO+ — CID 167354763

IUPAC5-methyl-6-(2-methyl-4-propan-2-ylnaphthalen-1-yl)-[1]benzofuro[3,2-c]quinolin-5-ium
SMILESCc1cc(C(C)C)c2ccccc2c1-c1c2c3ccccc3oc2c2ccccc2[n+]1C
InChIInChI=1S/C30H26NO/c1-18(2)24-17-19(3)27(21-12-6-5-11-20(21)24)29-28-23-14-8-10-16-26(23)32-30(28)22-13-7-9-15-25(22)31(29)4/h5-18H,1-4H3/q+1
InChIKeyRGPLEXYCRLATLY-UHFFFAOYSA-N
MW416.54 g/mol
LogP7.82
Rot. Bonds2

About 5-methyl-6-(2-methyl-4-propan-2-ylnaphthalen-1-yl)-[1]benzofuro[3,2-c]quinolin-5-ium

5-methyl-6-(2-methyl-4-propan-2-ylnaphthalen-1-yl)-[1]benzofuro[3,2-c]quinolin-5-ium (PubChem CID 167354763) has the molecular formula C30H26NO+ and a molecular weight of 416.54 g/mol. Its IUPAC name is 5-methyl-6-(2-methyl-4-propan-2-ylnaphthalen-1-yl)-[1]benzofuro[3,2-c]quinolin-5-ium.

Molecular Properties

Compound Name5-methyl-6-(2-methyl-4-propan-2-ylnaphthalen-1-yl)-[1]benzofuro[3,2-c]quinolin-5-ium
PubChem CID167354763
Molecular FormulaC30H26NO+
Molecular Weight416.54 g/mol
Exact Mass416.20
IUPAC Name5-methyl-6-(2-methyl-4-propan-2-ylnaphthalen-1-yl)-[1]benzofuro[3,2-c]quinolin-5-ium
SMILESCc1cc(C(C)C)c2ccccc2c1-c1c2c3ccccc3oc2c2ccccc2[n+]1C
InChIInChI=1S/C30H26NO/c1-18(2)24-17-19(3)27(21-12-6-5-11-20(21)24)29-28-23-14-8-10-16-26(23)32-30(28)22-13-7-9-15-25(22)31(29)4/h5-18H,1-4H3/q+1
InChIKeyRGPLEXYCRLATLY-UHFFFAOYSA-N
XLogP7.82
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 57.82
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(2-methyl-4-propan-2-ylnaphthalen-1-yl)-[1]benzofuro[3,2-c]quinolin-5-ium?
The IUPAC name of 5-methyl-6-(2-methyl-4-propan-2-ylnaphthalen-1-yl)-[1]benzofuro[3,2-c]quinolin-5-ium (CID 167354763) is 5-methyl-6-(2-methyl-4-propan-2-ylnaphthalen-1-yl)-[1]benzofuro[3,2-c]quinolin-5-ium.
What is the SMILES notation for 5-methyl-6-(2-methyl-4-propan-2-ylnaphthalen-1-yl)-[1]benzofuro[3,2-c]quinolin-5-ium?
The canonical SMILES for 5-methyl-6-(2-methyl-4-propan-2-ylnaphthalen-1-yl)-[1]benzofuro[3,2-c]quinolin-5-ium is Cc1cc(C(C)C)c2ccccc2c1-c1c2c3ccccc3oc2c2ccccc2[n+]1C.
What is the InChIKey of 5-methyl-6-(2-methyl-4-propan-2-ylnaphthalen-1-yl)-[1]benzofuro[3,2-c]quinolin-5-ium?
The InChIKey is RGPLEXYCRLATLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26NO/c1-18(2)24-17-19(3)27(21-12-6-5-11-20(21)24)29-28-23-14-8-10-16-26(23)32-30(28)22-13-7-9-15-25(22)31(29)4/h5-18H,1-4H3/q+1.
What are the key properties of 5-methyl-6-(2-methyl-4-propan-2-ylnaphthalen-1-yl)-[1]benzofuro[3,2-c]quinolin-5-ium?
5-methyl-6-(2-methyl-4-propan-2-ylnaphthalen-1-yl)-[1]benzofuro[3,2-c]quinolin-5-ium has a molecular weight of 416.54 g/mol, XLogP of 7.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(2-methyl-4-propan-2-ylnaphthalen-1-yl)-[1]benzofuro[3,2-c]quinolin-5-ium is sourced from PubChem (CID 167354763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).