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

C32H32NOS+ — CID 162500392

IUPAC2-methyl-7-(2-methylpropyl)-1-(2,3,7,9-tetramethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCc1cc(C)c2c(c1)oc1c(-c3c4sc5cc(CC(C)C)ccc5c4cc[n+]3C)c(C)c(C)cc12
InChIInChI=1S/C32H32NOS/c1-17(2)12-22-8-9-23-24-10-11-33(7)30(32(24)35-27(23)16-22)29-21(6)19(4)15-25-28-20(5)13-18(3)14-26(28)34-31(25)29/h8-11,13-17H,12H2,1-7H3/q+1
InChIKeyXBYQHEHKTJBQSQ-UHFFFAOYSA-N
MW478.68 g/mol
LogP8.88
Rot. Bonds3

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

2-methyl-7-(2-methylpropyl)-1-(2,3,7,9-tetramethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium (PubChem CID 162500392) has the molecular formula C32H32NOS+ and a molecular weight of 478.68 g/mol. Its IUPAC name is 2-methyl-7-(2-methylpropyl)-1-(2,3,7,9-tetramethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium.

Molecular Properties

Compound Name2-methyl-7-(2-methylpropyl)-1-(2,3,7,9-tetramethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
PubChem CID162500392
Molecular FormulaC32H32NOS+
Molecular Weight478.68 g/mol
Exact Mass478.22
IUPAC Name2-methyl-7-(2-methylpropyl)-1-(2,3,7,9-tetramethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
SMILESCc1cc(C)c2c(c1)oc1c(-c3c4sc5cc(CC(C)C)ccc5c4cc[n+]3C)c(C)c(C)cc12
InChIInChI=1S/C32H32NOS/c1-17(2)12-22-8-9-23-24-10-11-33(7)30(32(24)35-27(23)16-22)29-21(6)19(4)15-25-28-20(5)13-18(3)14-26(28)34-31(25)29/h8-11,13-17H,12H2,1-7H3/q+1
InChIKeyXBYQHEHKTJBQSQ-UHFFFAOYSA-N
XLogP8.88
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 58.88
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-8-(2-methylpropyl)-1-(3,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 162500400
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
2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium
CID 164797930
7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500342
1-(2,5-dimethylphenyl)-2-methyl-6-(2-methylpropyl)isoquinolin-2-ium
CID 153466981
2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium
CID 164797279
7-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459067
2,7-bis(2-methylpropyl)-9-[2-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-6-yl]carbazole
CID 171458982
3,10,20-trimethyl-6,15-bis(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 164723283
1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 153464775
3,10,20-trimethyl-7,15-bis(2-methylpropyl)-12-oxa-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 164722054
2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethyl-4-(2-methylpropyl)quinolin-1-ium
CID 163866810

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(2-methylpropyl)-1-(2,3,7,9-tetramethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
The IUPAC name of 2-methyl-7-(2-methylpropyl)-1-(2,3,7,9-tetramethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium (CID 162500392) is 2-methyl-7-(2-methylpropyl)-1-(2,3,7,9-tetramethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium.
What is the SMILES notation for 2-methyl-7-(2-methylpropyl)-1-(2,3,7,9-tetramethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
The canonical SMILES for 2-methyl-7-(2-methylpropyl)-1-(2,3,7,9-tetramethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium is Cc1cc(C)c2c(c1)oc1c(-c3c4sc5cc(CC(C)C)ccc5c4cc[n+]3C)c(C)c(C)cc12.
What is the InChIKey of 2-methyl-7-(2-methylpropyl)-1-(2,3,7,9-tetramethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
The InChIKey is XBYQHEHKTJBQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32NOS/c1-17(2)12-22-8-9-23-24-10-11-33(7)30(32(24)35-27(23)16-22)29-21(6)19(4)15-25-28-20(5)13-18(3)14-26(28)34-31(25)29/h8-11,13-17H,12H2,1-7H3/q+1.
What are the key properties of 2-methyl-7-(2-methylpropyl)-1-(2,3,7,9-tetramethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium?
2-methyl-7-(2-methylpropyl)-1-(2,3,7,9-tetramethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium has a molecular weight of 478.68 g/mol, XLogP of 8.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(2-methylpropyl)-1-(2,3,7,9-tetramethyldibenzofuran-4-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium is sourced from PubChem (CID 162500392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).