1-methyl-2-(2,2,7,12,12-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium

C31H30NO+ — CID 167317351

IUPAC1-methyl-2-(2,2,7,12,12-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium
SMILESCc1ccc2c3c(oc2c1-c1cccc[n+]1C)C(C)(C)c1c(ccc2ccccc12)C3(C)C
InChIInChI=1S/C31H30NO/c1-19-14-16-22-27-29(33-28(22)25(19)24-13-9-10-18-32(24)6)31(4,5)26-21-12-8-7-11-20(21)15-17-23(26)30(27,2)3/h7-18H,1-6H3/q+1
InChIKeyWWZCRFUKGCVZEB-UHFFFAOYSA-N
MW432.59 g/mol
LogP7.35
Rot. Bonds1

About 1-methyl-2-(2,2,7,12,12-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium

1-methyl-2-(2,2,7,12,12-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium (PubChem CID 167317351) has the molecular formula C31H30NO+ and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-methyl-2-(2,2,7,12,12-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2,2,7,12,12-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium
PubChem CID167317351
Molecular FormulaC31H30NO+
Molecular Weight432.59 g/mol
Exact Mass432.23
IUPAC Name1-methyl-2-(2,2,7,12,12-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium
SMILESCc1ccc2c3c(oc2c1-c1cccc[n+]1C)C(C)(C)c1c(ccc2ccccc12)C3(C)C
InChIInChI=1S/C31H30NO/c1-19-14-16-22-27-29(33-28(22)25(19)24-13-9-10-18-32(24)6)31(4,5)26-21-12-8-7-11-20(21)15-17-23(26)30(27,2)3/h7-18H,1-6H3/q+1
InChIKeyWWZCRFUKGCVZEB-UHFFFAOYSA-N
XLogP7.35
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methyl-2-(2,2,7,12,12-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium with MolForge

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Related Compounds

1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
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
2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 170239195
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline
CID 140827720
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 171051653
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051562
14-methyl-15-(1-methylpyridin-1-ium-2-yl)-17-oxa-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 140827793
6,20,20-trimethyl-7-(1-methylpyridin-1-ium-2-yl)-9-oxa-11-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14,16,18-nonaene
CID 154007172
2-[7-fluoro-3-methyl-6-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051276
2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166050979
9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline
CID 140828029

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2,2,7,12,12-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(2,2,7,12,12-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium (CID 167317351) is 1-methyl-2-(2,2,7,12,12-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(2,2,7,12,12-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(2,2,7,12,12-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium is Cc1ccc2c3c(oc2c1-c1cccc[n+]1C)C(C)(C)c1c(ccc2ccccc12)C3(C)C.
What is the InChIKey of 1-methyl-2-(2,2,7,12,12-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium?
The InChIKey is WWZCRFUKGCVZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30NO/c1-19-14-16-22-27-29(33-28(22)25(19)24-13-9-10-18-32(24)6)31(4,5)26-21-12-8-7-11-20(21)15-17-23(26)30(27,2)3/h7-18H,1-6H3/q+1.
What are the key properties of 1-methyl-2-(2,2,7,12,12-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium?
1-methyl-2-(2,2,7,12,12-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium has a molecular weight of 432.59 g/mol, XLogP of 7.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2,2,7,12,12-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4(9),5,7,14,16,18,20-nonaen-8-yl)pyridin-1-ium is sourced from PubChem (CID 167317351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).