7-[2-(2,2-dimethylpropyl)carbazol-9-yl]-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium

C38H39N2S+ — CID 171458912

About 7-[2-(2,2-dimethylpropyl)carbazol-9-yl]-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium

7-[2-(2,2-dimethylpropyl)carbazol-9-yl]-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium (PubChem CID 171458912) has the molecular formula C38H39N2S+ and a molecular weight of 555.81 g/mol. Its IUPAC name is 7-[2-(2,2-dimethylpropyl)carbazol-9-yl]-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium.

Molecular Properties

• Compound Name: 7-[2-(2,2-dimethylpropyl)carbazol-9-yl]-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium
• PubChem CID: 171458912
• Molecular Formula: C38H39N2S+
• Molecular Weight: 555.81 g/mol
• Exact Mass: 555.28
• IUPAC Name: 7-[2-(2,2-dimethylpropyl)carbazol-9-yl]-2-methyl-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=CC3c4ccc(-n5c6ccccc6c6ccc(CC(C)(C)C)cc65)cc4SC23)c1
• InChI: InChI=1S/C38H39N2S/c1-23-18-24(2)25(3)32(19-23)36-37-31(16-17-39(36)7)30-15-13-27(21-35(30)41-37)40-33-11-9-8-10-28(33)29-14-12-26(20-34(29)40)22-38(4,5)6/h8-21,31,37H,22H2,1-7H3/q+1
• InChIKey: NHJQFVWQKJKAGR-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 7.94 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.81
LogP ≤ 5	9.51
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 7-[2-(2,2-dimethylpropyl)carbazol-9-yl]-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium?

The IUPAC name of 7-[2-(2,2-dimethylpropyl)carbazol-9-yl]-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium (CID 171458912) is 7-[2-(2,2-dimethylpropyl)carbazol-9-yl]-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium.

What is the SMILES notation for 7-[2-(2,2-dimethylpropyl)carbazol-9-yl]-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium?

The canonical SMILES for 7-[2-(2,2-dimethylpropyl)carbazol-9-yl]-2-methyl-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=CC3c4ccc(-n5c6ccccc6c6ccc(CC(C)(C)C)cc65)cc4SC23)c1.

What is the InChIKey of 7-[2-(2,2-dimethylpropyl)carbazol-9-yl]-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium?

The InChIKey is NHJQFVWQKJKAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N2S/c1-23-18-24(2)25(3)32(19-23)36-37-31(16-17-39(36)7)30-15-13-27(21-35(30)41-37)40-33-11-9-8-10-28(33)29-14-12-26(20-34(29)40)22-38(4,5)6/h8-21,31,37H,22H2,1-7H3/q+1.

What are the key properties of 7-[2-(2,2-dimethylpropyl)carbazol-9-yl]-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium?

7-[2-(2,2-dimethylpropyl)carbazol-9-yl]-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium has a molecular weight of 555.81 g/mol, XLogP of 9.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(2,2-dimethylpropyl)carbazol-9-yl]-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium is sourced from PubChem (CID 171458912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).