7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-10-oxa-6-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C29H25N2O+ — CID 176823676

IUPAC7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-10-oxa-6-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILES[2H]C([2H])([2H])c1cc(-c2c(C)nc(C([2H])([2H])[2H])c3c2oc2cc4ccc5ccccc5c4cc23)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C29H25N2O/c1-16-12-25(31(5)15-17(16)2)28-19(4)30-18(3)27-24-14-23-21(13-26(24)32-29(27)28)11-10-20-8-6-7-9-22(20)23/h6-15H,1-5H3/q+1/i1D3,2D3,3D3
InChIKeyKTAVAVVQNPXVTK-GQALSZNTSA-N
MW426.59 g/mol
LogP7.01
Rot. Bonds4

About 7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-10-oxa-6-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-10-oxa-6-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 176823676) has the molecular formula C29H25N2O+ and a molecular weight of 426.59 g/mol. Its IUPAC name is 7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-10-oxa-6-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-10-oxa-6-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID176823676
Molecular FormulaC29H25N2O+
Molecular Weight426.59 g/mol
Exact Mass426.25
IUPAC Name7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-10-oxa-6-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILES[2H]C([2H])([2H])c1cc(-c2c(C)nc(C([2H])([2H])[2H])c3c2oc2cc4ccc5ccccc5c4cc23)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C29H25N2O/c1-16-12-25(31(5)15-17(16)2)28-19(4)30-18(3)27-24-14-23-21(13-26(24)32-29(27)28)11-10-20-8-6-7-9-22(20)23/h6-15H,1-5H3/q+1/i1D3,2D3,3D3
InChIKeyKTAVAVVQNPXVTK-GQALSZNTSA-N
XLogP7.01
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-methyl-7-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-9-oxa-5-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 176823822
1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(10-methylnaphtho[2,1-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 159852112
7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823590
1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140827654
1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium
CID 159882265
2-(3,8-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-11-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline
CID 158153748
9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline
CID 158696898
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 159101602
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 159508888
1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 168730919
2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 176814936
1,3-dimethyl-4-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 161248783

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-10-oxa-6-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The IUPAC name of 7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-10-oxa-6-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 176823676) is 7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-10-oxa-6-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
What is the SMILES notation for 7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-10-oxa-6-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The canonical SMILES for 7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-10-oxa-6-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is [2H]C([2H])([2H])c1cc(-c2c(C)nc(C([2H])([2H])[2H])c3c2oc2cc4ccc5ccccc5c4cc23)[n+](C)cc1C([2H])([2H])[2H].
What is the InChIKey of 7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-10-oxa-6-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The InChIKey is KTAVAVVQNPXVTK-GQALSZNTSA-N. The full InChI is InChI=1S/C29H25N2O/c1-16-12-25(31(5)15-17(16)2)28-19(4)30-18(3)27-24-14-23-21(13-26(24)32-29(27)28)11-10-20-8-6-7-9-22(20)23/h6-15H,1-5H3/q+1/i1D3,2D3,3D3.
What are the key properties of 7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-10-oxa-6-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-10-oxa-6-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 426.59 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-10-oxa-6-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 176823676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).