7-[7-(3-ethyl-3,12-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-4-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]-[1]benzothiolo[2,3-b]carbazole

C49H39N3S+2 — CID 123425401

About 7-[7-(3-ethyl-3,12-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-4-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]-[1]benzothiolo[2,3-b]carbazole

7-[7-(3-ethyl-3,12-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-4-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]-[1]benzothiolo[2,3-b]carbazole (PubChem CID 123425401) has the molecular formula C49H39N3S+2 and a molecular weight of 701.94 g/mol. Its IUPAC name is 7-[7-(3-ethyl-3,12-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-4-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 7-[7-(3-ethyl-3,12-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-4-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]-[1]benzothiolo[2,3-b]carbazole
• PubChem CID: 123425401
• Molecular Formula: C49H39N3S+2
• Molecular Weight: 701.94 g/mol
• Exact Mass: 701.29
• IUPAC Name: 7-[7-(3-ethyl-3,12-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-4-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]-[1]benzothiolo[2,3-b]carbazole
• SMILES: CCC1(C)C2[n+]3cccc(C)c3-c3ccccc3C21C1C[n+]2ccccc2-c2cc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)ccc21
• InChI: InChI=1S/C49H39N3S/c1-4-48(3)47-49(48,39-18-8-5-17-35(39)46-30(2)14-13-25-51(46)47)40-29-50-24-12-11-19-41(50)36-26-31(22-23-32(36)40)52-42-20-9-6-15-33(42)37-27-38-34-16-7-10-21-44(34)53-45(38)28-43(37)52/h5-28,40,47H,4,29H2,1-3H3/q+2
• InChIKey: KHIKZUZDGGVWHS-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 12.69 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.94
LogP ≤ 5	11.39
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-[7-(3-ethyl-3,12-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-4-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]-[1]benzothiolo[2,3-b]carbazole?

The IUPAC name of 7-[7-(3-ethyl-3,12-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-4-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]-[1]benzothiolo[2,3-b]carbazole (CID 123425401) is 7-[7-(3-ethyl-3,12-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-4-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]-[1]benzothiolo[2,3-b]carbazole.

What is the SMILES notation for 7-[7-(3-ethyl-3,12-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-4-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]-[1]benzothiolo[2,3-b]carbazole?

The canonical SMILES for 7-[7-(3-ethyl-3,12-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-4-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]-[1]benzothiolo[2,3-b]carbazole is CCC1(C)C2[n+]3cccc(C)c3-c3ccccc3C21C1C[n+]2ccccc2-c2cc(-n3c4ccccc4c4cc5c(cc43)sc3ccccc35)ccc21.

What is the InChIKey of 7-[7-(3-ethyl-3,12-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-4-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]-[1]benzothiolo[2,3-b]carbazole?

The InChIKey is KHIKZUZDGGVWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N3S/c1-4-48(3)47-49(48,39-18-8-5-17-35(39)46-30(2)14-13-25-51(46)47)40-29-50-24-12-11-19-41(50)36-26-31(22-23-32(36)40)52-42-20-9-6-15-33(42)37-27-38-34-16-7-10-21-44(34)53-45(38)28-43(37)52/h5-28,40,47H,4,29H2,1-3H3/q+2.

What are the key properties of 7-[7-(3-ethyl-3,12-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-4-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]-[1]benzothiolo[2,3-b]carbazole?

7-[7-(3-ethyl-3,12-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-4-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 701.94 g/mol, XLogP of 11.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-(3-ethyl-3,12-dimethyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-4-yl)-6,7-dihydrobenzo[a]quinolizin-5-ium-10-yl]-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 123425401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).