3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene

C26H29N2O+ — CID 176822545

IUPAC3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene
SMILESCc1ncc2c(oc3ccc4c(c32)C(C)(C)CCC4(C)C)c1-c1cccc[n+]1C
InChIInChI=1S/C26H29N2O/c1-16-21(19-9-7-8-14-28(19)6)24-17(15-27-16)22-20(29-24)11-10-18-23(22)26(4,5)13-12-25(18,2)3/h7-11,14-15H,12-13H2,1-6H3/q+1
InChIKeyBMGIAJPKRHAHET-UHFFFAOYSA-N
MW385.53 g/mol
LogP6.13
Rot. Bonds1

About 3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene

3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene (PubChem CID 176822545) has the molecular formula C26H29N2O+ and a molecular weight of 385.53 g/mol. Its IUPAC name is 3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene.

Molecular Properties

Compound Name3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene
PubChem CID176822545
Molecular FormulaC26H29N2O+
Molecular Weight385.53 g/mol
Exact Mass385.23
IUPAC Name3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene
SMILESCc1ncc2c(oc3ccc4c(c32)C(C)(C)CCC4(C)C)c1-c1cccc[n+]1C
InChIInChI=1S/C26H29N2O/c1-16-21(19-9-7-8-14-28(19)6)24-17(15-27-16)22-20(29-24)11-10-18-23(22)26(4,5)13-12-25(18,2)3/h7-11,14-15H,12-13H2,1-6H3/q+1
InChIKeyBMGIAJPKRHAHET-UHFFFAOYSA-N
XLogP6.13
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene with MolForge

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Related Compounds

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
5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
CID 176822713
trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)dibenzofuran-3-yl]silane
CID 166051804
1,1,4,4-tetramethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran
CID 171579490
2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium
CID 176823009
4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
CID 176822891
1,1,4,4,9-pentamethyl-8-(1-methylpyrimidin-1-ium-2-yl)-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline
CID 176823005
1-methyl-2-[3-methyl-7-(1,1,3,3-tetramethyl-2H-inden-5-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 167357324
1-methyl-2-(6,14,14-trimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)pyridin-1-ium
CID 155648798
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-methyl-2-(1,1,3,3,5-pentamethyl-2H-inden-4-yl)pyridin-1-ium
CID 177075093
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

Frequently Asked Questions

What is the IUPAC name of 3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene?
The IUPAC name of 3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene (CID 176822545) is 3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene.
What is the SMILES notation for 3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene?
The canonical SMILES for 3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene is Cc1ncc2c(oc3ccc4c(c32)C(C)(C)CCC4(C)C)c1-c1cccc[n+]1C.
What is the InChIKey of 3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene?
The InChIKey is BMGIAJPKRHAHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N2O/c1-16-21(19-9-7-8-14-28(19)6)24-17(15-27-16)22-20(29-24)11-10-18-23(22)26(4,5)13-12-25(18,2)3/h7-11,14-15H,12-13H2,1-6H3/q+1.
What are the key properties of 3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene?
3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene has a molecular weight of 385.53 g/mol, XLogP of 6.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene is sourced from PubChem (CID 176822545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).