2-methyl-8-(2-methylpropyl)-1-(3,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium

C31H30NOS+ — CID 162500400

IUPAC2-methyl-8-(2-methylpropyl)-1-(3,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCc1cc(C)c2c(c1)oc1c(-c3c4sc5c(CC(C)C)cccc5c4cc[n+]3C)c(C)ccc12
InChIInChI=1S/C31H30NOS/c1-17(2)14-21-8-7-9-22-23-12-13-32(6)28(31(23)34-30(21)22)27-19(4)10-11-24-26-20(5)15-18(3)16-25(26)33-29(24)27/h7-13,15-17H,14H2,1-6H3/q+1
InChIKeyYCIRUEOMHRXFIA-UHFFFAOYSA-N
MW464.65 g/mol
LogP8.57
Rot. Bonds3

About 2-methyl-8-(2-methylpropyl)-1-(3,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium

2-methyl-8-(2-methylpropyl)-1-(3,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium (PubChem CID 162500400) has the molecular formula C31H30NOS+ and a molecular weight of 464.65 g/mol. Its IUPAC name is 2-methyl-8-(2-methylpropyl)-1-(3,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium.

Molecular Properties

Compound Name2-methyl-8-(2-methylpropyl)-1-(3,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
PubChem CID162500400
Molecular FormulaC31H30NOS+
Molecular Weight464.65 g/mol
Exact Mass464.20
IUPAC Name2-methyl-8-(2-methylpropyl)-1-(3,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCc1cc(C)c2c(c1)oc1c(-c3c4sc5c(CC(C)C)cccc5c4cc[n+]3C)c(C)ccc12
InChIInChI=1S/C31H30NOS/c1-17(2)14-21-8-7-9-22-23-12-13-32(6)28(31(23)34-30(21)22)27-19(4)10-11-24-26-20(5)15-18(3)16-25(26)33-29(24)27/h7-13,15-17H,14H2,1-6H3/q+1
InChIKeyYCIRUEOMHRXFIA-UHFFFAOYSA-N
XLogP8.57
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 58.57
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

2-methyl-7-(2-methylpropyl)-1-(2,3,7,9-tetramethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 162500392
2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
CID 140827868
1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-8-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 169033811
7-methyl-8-[1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161317179
trimethyl-[1-methyl-6-(3-methyldibenzofuran-4-yl)-4-(2-methylpropyl)pyridin-1-ium-3-yl]germane
CID 167365044
2-(3,8-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 164798168
1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 168730919
2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)quinolin-1-ium
CID 153464767
1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 166519219
2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium
CID 164797930
2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium
CID 164797279
3,10,24-trimethyl-19-(2-methylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
CID 168732367

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(2-methylpropyl)-1-(3,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
The IUPAC name of 2-methyl-8-(2-methylpropyl)-1-(3,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium (CID 162500400) is 2-methyl-8-(2-methylpropyl)-1-(3,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium.
What is the SMILES notation for 2-methyl-8-(2-methylpropyl)-1-(3,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
The canonical SMILES for 2-methyl-8-(2-methylpropyl)-1-(3,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium is Cc1cc(C)c2c(c1)oc1c(-c3c4sc5c(CC(C)C)cccc5c4cc[n+]3C)c(C)ccc12.
What is the InChIKey of 2-methyl-8-(2-methylpropyl)-1-(3,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
The InChIKey is YCIRUEOMHRXFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30NOS/c1-17(2)14-21-8-7-9-22-23-12-13-32(6)28(31(23)34-30(21)22)27-19(4)10-11-24-26-20(5)15-18(3)16-25(26)33-29(24)27/h7-13,15-17H,14H2,1-6H3/q+1.
What are the key properties of 2-methyl-8-(2-methylpropyl)-1-(3,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
2-methyl-8-(2-methylpropyl)-1-(3,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium has a molecular weight of 464.65 g/mol, XLogP of 8.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(2-methylpropyl)-1-(3,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium is sourced from PubChem (CID 162500400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).