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

C29H30N3O+ — CID 176822430

IUPAC3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline
SMILESCc1ccc2c(oc3nc4ccccc4cc32)c1-c1c2c(nc[n+]1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H30N3O/c1-17-11-12-19-20-15-18-9-7-8-10-21(18)31-27(20)33-25(19)22(17)24-23-26(30-16-32(24)6)29(4,5)14-13-28(23,2)3/h7-12,15-16H,13-14H2,1-6H3/q+1
InChIKeyHNPXXNJBSCJFEC-UHFFFAOYSA-N
MW436.58 g/mol
LogP6.68
Rot. Bonds1

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

3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline (PubChem CID 176822430) has the molecular formula C29H30N3O+ and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline.

Molecular Properties

Compound Name3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline
PubChem CID176822430
Molecular FormulaC29H30N3O+
Molecular Weight436.58 g/mol
Exact Mass436.24
IUPAC Name3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline
SMILESCc1ccc2c(oc3nc4ccccc4cc32)c1-c1c2c(nc[n+]1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H30N3O/c1-17-11-12-19-20-15-18-9-7-8-10-21(18)31-27(20)33-25(19)22(17)24-23-26(30-16-32(24)6)29(4,5)14-13-28(23,2)3/h7-12,15-16H,13-14H2,1-6H3/q+1
InChIKeyHNPXXNJBSCJFEC-UHFFFAOYSA-N
XLogP6.68
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline
CID 140827931
3,4-dimethyl-[1]benzofuro[2,3-b]quinoline
CID 167697502
9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline
CID 176822477
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
2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464413
2-fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464743
1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium
CID 176822439
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
2,5,5,8,8-pentamethyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(trideuteriomethyl)-6,7-dihydrophthalazin-2-ium
CID 176822832
1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline
CID 176823005
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline?
The IUPAC name of 3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline (CID 176822430) is 3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline.
What is the SMILES notation for 3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline?
The canonical SMILES for 3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline is Cc1ccc2c(oc3nc4ccccc4cc32)c1-c1c2c(nc[n+]1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline?
The InChIKey is HNPXXNJBSCJFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N3O/c1-17-11-12-19-20-15-18-9-7-8-10-21(18)31-27(20)33-25(19)22(17)24-23-26(30-16-32(24)6)29(4,5)14-13-28(23,2)3/h7-12,15-16H,13-14H2,1-6H3/q+1.
What are the key properties of 3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline?
3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline has a molecular weight of 436.58 g/mol, XLogP of 6.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline is sourced from PubChem (CID 176822430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).