5-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium

C33H31N2O+ — CID 166044162

IUPAC5-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
SMILES[2H]C([2H])(c1ccc(-c2ccc(-c3c(C)ccc4c3oc3ccc5ccccc5c34)[n+](C)c2)nc1)C(C)(C)C
InChIInChI=1S/C33H31N2O/c1-21-10-14-26-31-25-9-7-6-8-23(25)13-17-29(31)36-32(26)30(21)28-16-12-24(20-35(28)5)27-15-11-22(19-34-27)18-33(2,3)4/h6-17,19-20H,18H2,1-5H3/q+1/i18D2
InChIKeyRSSSAOPJMMTGKY-CPLZMPMBSA-N
MW473.64 g/mol
LogP8.19
Rot. Bonds3

About 5-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium

5-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium (PubChem CID 166044162) has the molecular formula C33H31N2O+ and a molecular weight of 473.64 g/mol. Its IUPAC name is 5-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium.

Molecular Properties

Compound Name5-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
PubChem CID166044162
Molecular FormulaC33H31N2O+
Molecular Weight473.64 g/mol
Exact Mass473.26
IUPAC Name5-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
SMILES[2H]C([2H])(c1ccc(-c2ccc(-c3c(C)ccc4c3oc3ccc5ccccc5c34)[n+](C)c2)nc1)C(C)(C)C
InChIInChI=1S/C33H31N2O/c1-21-10-14-26-31-25-9-7-6-8-23(25)13-17-29(31)36-32(26)30(21)28-16-12-24(20-35(28)5)27-15-11-22(19-34-27)18-33(2,3)4/h6-17,19-20H,18H2,1-5H3/q+1/i18D2
InChIKeyRSSSAOPJMMTGKY-CPLZMPMBSA-N
XLogP8.19
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
CID 166043891
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-naphtho[2,1-b][1]benzofuran-8-yl-3-pyridinyl)pyridine
CID 166044166
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 162224499
1-methyl-2-(3-methyldibenzofuran-4-yl)-5-pyridin-2-ylpyridin-1-ium
CID 164798219
7-methyl-8-(1-methyl-5-pyridin-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140777913
4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(6-methyl-9-oxapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)pyridin-1-ium
CID 159158037
9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline
CID 140828029
2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
CID 140827868
5-tert-butyl-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 171723629
8-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-c]pyridine
CID 159396761
5-[5-(1,1-dideuterioethyl)-1-methylpyridin-1-ium-2-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine
CID 160741959
4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 169077170

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium?
The IUPAC name of 5-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium (CID 166044162) is 5-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium.
What is the SMILES notation for 5-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium?
The canonical SMILES for 5-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium is [2H]C([2H])(c1ccc(-c2ccc(-c3c(C)ccc4c3oc3ccc5ccccc5c34)[n+](C)c2)nc1)C(C)(C)C.
What is the InChIKey of 5-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium?
The InChIKey is RSSSAOPJMMTGKY-CPLZMPMBSA-N. The full InChI is InChI=1S/C33H31N2O/c1-21-10-14-26-31-25-9-7-6-8-23(25)13-17-29(31)36-32(26)30(21)28-16-12-24(20-35(28)5)27-15-11-22(19-34-27)18-33(2,3)4/h6-17,19-20H,18H2,1-5H3/q+1/i18D2.
What are the key properties of 5-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium?
5-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium has a molecular weight of 473.64 g/mol, XLogP of 8.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium is sourced from PubChem (CID 166044162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).