1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline

C31H33N2O+ — CID 176822700

IUPAC1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline
SMILESCc1cc(C)c2c(oc3nc4ccccc4cc32)c1-c1c2c(cc[n+]1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C31H33N2O/c1-18-16-19(2)25(27-26-22(12-15-33(27)7)30(3,4)13-14-31(26,5)6)28-24(18)21-17-20-10-8-9-11-23(20)32-29(21)34-28/h8-12,15-17H,13-14H2,1-7H3/q+1
InChIKeyYVOGVAIWGCYBNU-UHFFFAOYSA-N
MW449.62 g/mol
LogP7.59
Rot. Bonds1

About 1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline

1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline (PubChem CID 176822700) has the molecular formula C31H33N2O+ and a molecular weight of 449.62 g/mol. Its IUPAC name is 1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline.

Molecular Properties

Compound Name1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline
PubChem CID176822700
Molecular FormulaC31H33N2O+
Molecular Weight449.62 g/mol
Exact Mass449.26
IUPAC Name1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline
SMILESCc1cc(C)c2c(oc3nc4ccccc4cc32)c1-c1c2c(cc[n+]1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C31H33N2O/c1-18-16-19(2)25(27-26-22(12-15-33(27)7)30(3,4)13-14-31(26,5)6)28-24(18)21-17-20-10-8-9-11-23(20)32-29(21)34-28/h8-12,15-17H,13-14H2,1-7H3/q+1
InChIKeyYVOGVAIWGCYBNU-UHFFFAOYSA-N
XLogP7.59
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline
CID 176822430
2,5,5,8,8-pentamethyl-1-(3,3,6,6,18-pentamethyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15(20),16,18-octaen-19-yl)-6,7-dihydroisoquinolin-2-ium
CID 176822368
9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline
CID 176822477
1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 176822408
2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium
CID 176823009
1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium
CID 176822565
7,15,15,18,18-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene
CID 176822881
6,17,17,20,20-pentamethyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4(9),5,7,10,12,14,16(21)-octaene
CID 176822456
1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium
CID 176822853
4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline
CID 140827931
9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,3,6,6,8-pentamethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 176822715
3,4-dimethyl-[1]benzofuro[2,3-b]quinoline
CID 167697502

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline?
The IUPAC name of 1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline (CID 176822700) is 1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline.
What is the SMILES notation for 1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline?
The canonical SMILES for 1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline is Cc1cc(C)c2c(oc3nc4ccccc4cc32)c1-c1c2c(cc[n+]1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline?
The InChIKey is YVOGVAIWGCYBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N2O/c1-18-16-19(2)25(27-26-22(12-15-33(27)7)30(3,4)13-14-31(26,5)6)28-24(18)21-17-20-10-8-9-11-23(20)32-29(21)34-28/h8-12,15-17H,13-14H2,1-7H3/q+1.
What are the key properties of 1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline?
1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline has a molecular weight of 449.62 g/mol, XLogP of 7.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline is sourced from PubChem (CID 176822700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).