2-methyl-6-[1-(2-methylpropyl)carbazol-9-yl]-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium

C37H37N2S+ — CID 171459433

About 2-methyl-6-[1-(2-methylpropyl)carbazol-9-yl]-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium

2-methyl-6-[1-(2-methylpropyl)carbazol-9-yl]-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium (PubChem CID 171459433) has the molecular formula C37H37N2S+ and a molecular weight of 541.78 g/mol. Its IUPAC name is 2-methyl-6-[1-(2-methylpropyl)carbazol-9-yl]-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium.

Molecular Properties

• Compound Name: 2-methyl-6-[1-(2-methylpropyl)carbazol-9-yl]-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium
• PubChem CID: 171459433
• Molecular Formula: C37H37N2S+
• Molecular Weight: 541.78 g/mol
• Exact Mass: 541.27
• IUPAC Name: 2-methyl-6-[1-(2-methylpropyl)carbazol-9-yl]-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium
• SMILES: Cc1cc(C)c(C)c(C2=[N+](C)C=CC3c4cc(-n5c6ccccc6c6cccc(CC(C)C)c65)ccc4SC23)c1
• InChI: InChI=1S/C37H37N2S/c1-22(2)18-26-10-9-12-29-28-11-7-8-13-33(28)39(35(26)29)27-14-15-34-32(21-27)30-16-17-38(6)36(37(30)40-34)31-20-23(3)19-24(4)25(31)5/h7-17,19-22,30,37H,18H2,1-6H3/q+1
• InChIKey: RXFBWMVMVCWDDV-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 7.94 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.78
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[1-(2-methylpropyl)carbazol-9-yl]-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium?

The IUPAC name of 2-methyl-6-[1-(2-methylpropyl)carbazol-9-yl]-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium (CID 171459433) is 2-methyl-6-[1-(2-methylpropyl)carbazol-9-yl]-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium.

What is the SMILES notation for 2-methyl-6-[1-(2-methylpropyl)carbazol-9-yl]-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium?

The canonical SMILES for 2-methyl-6-[1-(2-methylpropyl)carbazol-9-yl]-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium is Cc1cc(C)c(C)c(C2=[N+](C)C=CC3c4cc(-n5c6ccccc6c6cccc(CC(C)C)c65)ccc4SC23)c1.

What is the InChIKey of 2-methyl-6-[1-(2-methylpropyl)carbazol-9-yl]-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium?

The InChIKey is RXFBWMVMVCWDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N2S/c1-22(2)18-26-10-9-12-29-28-11-7-8-13-33(28)39(35(26)29)27-14-15-34-32(21-27)30-16-17-38(6)36(37(30)40-34)31-20-23(3)19-24(4)25(31)5/h7-17,19-22,30,37H,18H2,1-6H3/q+1.

What are the key properties of 2-methyl-6-[1-(2-methylpropyl)carbazol-9-yl]-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium?

2-methyl-6-[1-(2-methylpropyl)carbazol-9-yl]-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium has a molecular weight of 541.78 g/mol, XLogP of 9.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-[1-(2-methylpropyl)carbazol-9-yl]-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium is sourced from PubChem (CID 171459433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).