2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C29H25F6N2O+ — CID 140802300

IUPAC2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)(C(F)(F)F)C(F)(F)F)cccc4[n+]3C)c(C)c(C)cc12
InChIInChI=1S/C29H25F6N2O/c1-15-13-21-20-10-9-16(2)36-26(20)38-25(21)24(17(15)3)23-12-11-19-18(7-6-8-22(19)37(23)5)14-27(4,28(30,31)32)29(33,34)35/h6-13H,14H2,1-5H3/q+1
InChIKeyDHFWVAMBGQZOIR-UHFFFAOYSA-N
MW531.52 g/mol
LogP8.22
Rot. Bonds3

About 2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 140802300) has the molecular formula C29H25F6N2O+ and a molecular weight of 531.52 g/mol. Its IUPAC name is 2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID140802300
Molecular FormulaC29H25F6N2O+
Molecular Weight531.52 g/mol
Exact Mass531.19
IUPAC Name2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)(C(F)(F)F)C(F)(F)F)cccc4[n+]3C)c(C)c(C)cc12
InChIInChI=1S/C29H25F6N2O/c1-15-13-21-20-10-9-16(2)36-26(20)38-25(21)24(17(15)3)23-12-11-19-18(7-6-8-22(19)37(23)5)14-27(4,28(30,31)32)29(33,34)35/h6-13H,14H2,1-5H3/q+1
InChIKeyDHFWVAMBGQZOIR-UHFFFAOYSA-N
XLogP8.22
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 140802300) is 2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3ccc4c(CC(C)(C(F)(F)F)C(F)(F)F)cccc4[n+]3C)c(C)c(C)cc12.
What is the InChIKey of 2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is DHFWVAMBGQZOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F6N2O/c1-15-13-21-20-10-9-16(2)36-26(20)38-25(21)24(17(15)3)23-12-11-19-18(7-6-8-22(19)37(23)5)14-27(4,28(30,31)32)29(33,34)35/h6-13H,14H2,1-5H3/q+1.
What are the key properties of 2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 531.52 g/mol, XLogP of 8.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trimethyl-8-[1-methyl-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]quinolin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 140802300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).