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

C30H37N2O+ — CID 176822715

IUPAC9-(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
SMILESCc1c2c(c3c(oc4ncccc43)c1-c1cc(C(C)(C)C)cc[n+]1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C30H37N2O/c1-18-22(21-17-19(28(2,3)4)12-16-32(21)9)26-23(20-11-10-15-31-27(20)33-26)25-24(18)29(5,6)13-14-30(25,7)8/h10-12,15-17H,13-14H2,1-9H3/q+1
InChIKeyRIFOZWDZOCIKBH-UHFFFAOYSA-N
MW441.64 g/mol
LogP7.43
Rot. Bonds1

About 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

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 (PubChem CID 176822715) has the molecular formula C30H37N2O+ and a molecular weight of 441.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID176822715
Molecular FormulaC30H37N2O+
Molecular Weight441.64 g/mol
Exact Mass441.29
IUPAC Name9-(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
SMILESCc1c2c(c3c(oc4ncccc43)c1-c1cc(C(C)(C)C)cc[n+]1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C30H37N2O/c1-18-22(21-17-19(28(2,3)4)12-16-32(21)9)26-23(20-11-10-15-31-27(20)33-26)25-24(18)29(5,6)13-14-30(25,7)8/h10-12,15-17H,13-14H2,1-9H3/q+1
InChIKeyRIFOZWDZOCIKBH-UHFFFAOYSA-N
XLogP7.43
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
CID 176822919
1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium
CID 176822597
1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium
CID 176822673
9-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 140827763
8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 140827523
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 176822868
2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium
CID 176823009
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-5-carbonitrile
CID 154615999
CID 140869155
CID 140869155
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
8-[4-(10,10-dimethylspiro[anthracene-9,1'-cyclohexane]-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 140869192
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine-8-carbonitrile
CID 154615572

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(c3c(oc4ncccc43)c1-c1cc(C(C)(C)C)cc[n+]1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 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?
The InChIKey is RIFOZWDZOCIKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N2O/c1-18-22(21-17-19(28(2,3)4)12-16-32(21)9)26-23(20-11-10-15-31-27(20)33-26)25-24(18)29(5,6)13-14-30(25,7)8/h10-12,15-17H,13-14H2,1-9H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 441.64 g/mol, XLogP of 7.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176822715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).