10-(1,1-dimethyl-9-pyrido[3,2-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[3,2-b][1,4]benzothiazine

C33H36N5S2+ — CID 68618770

About 10-(1,1-dimethyl-9-pyrido[3,2-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[3,2-b][1,4]benzothiazine

10-(1,1-dimethyl-9-pyrido[3,2-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[3,2-b][1,4]benzothiazine (PubChem CID 68618770) has the molecular formula C33H36N5S2+ and a molecular weight of 566.82 g/mol. Its IUPAC name is 10-(1,1-dimethyl-9-pyrido[3,2-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[3,2-b][1,4]benzothiazine.

Molecular Properties

• Compound Name: 10-(1,1-dimethyl-9-pyrido[3,2-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[3,2-b][1,4]benzothiazine
• PubChem CID: 68618770
• Molecular Formula: C33H36N5S2+
• Molecular Weight: 566.82 g/mol
• Exact Mass: 566.24
• IUPAC Name: 10-(1,1-dimethyl-9-pyrido[3,2-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[3,2-b][1,4]benzothiazine
• SMILES: C[N+]1(C)CC(N2c3ccccc3Sc3cccnc32)CCCCCC(N2c3ccccc3Sc3cccnc32)C1
• InChI: InChI=1S/C33H36N5S2/c1-38(2)22-24(36-26-14-6-8-16-28(26)39-30-18-10-20-34-32(30)36)12-4-3-5-13-25(23-38)37-27-15-7-9-17-29(27)40-31-19-11-21-35-33(31)37/h6-11,14-21,24-25H,3-5,12-13,22-23H2,1-2H3/q+1
• InChIKey: SUWYGLDNYUKFMF-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 32.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.82
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(1,1-dimethyl-9-pyrido[3,2-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[3,2-b][1,4]benzothiazine?

The IUPAC name of 10-(1,1-dimethyl-9-pyrido[3,2-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[3,2-b][1,4]benzothiazine (CID 68618770) is 10-(1,1-dimethyl-9-pyrido[3,2-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[3,2-b][1,4]benzothiazine.

What is the SMILES notation for 10-(1,1-dimethyl-9-pyrido[3,2-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[3,2-b][1,4]benzothiazine?

The canonical SMILES for 10-(1,1-dimethyl-9-pyrido[3,2-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[3,2-b][1,4]benzothiazine is C[N+]1(C)CC(N2c3ccccc3Sc3cccnc32)CCCCCC(N2c3ccccc3Sc3cccnc32)C1.

What is the InChIKey of 10-(1,1-dimethyl-9-pyrido[3,2-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[3,2-b][1,4]benzothiazine?

The InChIKey is SUWYGLDNYUKFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N5S2/c1-38(2)22-24(36-26-14-6-8-16-28(26)39-30-18-10-20-34-32(30)36)12-4-3-5-13-25(23-38)37-27-15-7-9-17-29(27)40-31-19-11-21-35-33(31)37/h6-11,14-21,24-25H,3-5,12-13,22-23H2,1-2H3/q+1.

What are the key properties of 10-(1,1-dimethyl-9-pyrido[3,2-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[3,2-b][1,4]benzothiazine?

10-(1,1-dimethyl-9-pyrido[3,2-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[3,2-b][1,4]benzothiazine has a molecular weight of 566.82 g/mol, XLogP of 8.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(1,1-dimethyl-9-pyrido[3,2-b][1,4]benzothiazin-10-ylazecan-1-ium-3-yl)pyrido[3,2-b][1,4]benzothiazine is sourced from PubChem (CID 68618770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).